dear user
i have succesfully run the two minimization , in the heating process i have face the vlimit exceeded error after i made correction as suggest, could you give the solution for it. herewith i am enclosing the abnic.mol2, abnic.frmod, abnicmin1.out, abnicmin2.out and finally error term of abnicmd1.out
.<TRIPOS>MOLECULE
MOL
157 159 1 0 0
SMALL
mul
.<TRIPOS>ATOM
1 N1 2.6080 0.8840 2.3780 n 1 MOL 0.0000
2 C1 4.0750 0.7660 2.2570 c3 1 MOL 0.0000
3 C2 4.6190 1.9910 1.5540 c 1 MOL 0.0000
4 O1 5.2340 2.8230 2.2060 o 1 MOL 0.0000
5 C3 4.4640 -0.5250 1.4980 c3 1 MOL 0.0000
6 C4 5.9870 -0.7430 1.4410 c3 1 MOL 0.0000
7 C5 6.3630 -2.0180 0.6590 c3 1 MOL 0.0000
8 C6 6.7220 -1.7480 -0.8090 c3 1 MOL 0.0000
9 N2 5.5620 -1.2730 -1.5590 n3 1 MOL 0.0000
10 H1 2.1650 -0.0630 2.3730 hn 1 MOL 0.0000
11 H2 4.5420 0.6920 3.2690 h1 1 MOL 0.0000
12 H3 4.0190 -1.3920 2.0290 hc 1 MOL 0.0000
13 H4 4.0310 -0.5050 0.4790 hc 1 MOL 0.0000
14 H5 6.4960 0.1400 1.0000 hc 1 MOL 0.0000
15 H6 6.3590 -0.8480 2.4840 hc 1 MOL 0.0000
16 H7 7.2580 -2.4690 1.1400 hc 1 MOL 0.0000
17 H8 5.5540 -2.7780 0.7150 hc 1 MOL 0.0000
18 H9 7.5540 -1.0110 -0.8760 h1 1 MOL 0.0000
19 H10 7.0820 -2.7000 -1.2580 h1 1 MOL 0.0000
20 H11 5.7680 -1.3990 -2.5760 hn 1 MOL 0.0000
21 H12 5.4800 -0.2420 -1.4100 hn 1 MOL 0.0000
22 N3 4.5180 2.1320 0.1200 n 1 MOL 0.0000
23 C7 3.2430 2.7370 -0.3030 c3 1 MOL 0.0000
24 C8 3.0080 2.4310 -1.7740 c 1 MOL 0.0000
25 O2 2.9420 3.3350 -2.5940 o 1 MOL 0.0000
26 C9 3.1440 4.2520 0.0440 c3 1 MOL 0.0000
27 C10 4.2020 5.1750 -0.6380 c3 1 MOL 0.0000
28 C11 3.5240 6.3760 -1.3140 c3 1 MOL 0.0000
29 C12 5.2470 5.6800 0.3670 c3 1 MOL 0.0000
30 H13 5.3260 2.6890 -0.2380 hn 1 MOL 0.0000
31 H14 2.4060 2.2380 0.2310 h1 1 MOL 0.0000
32 H15 2.1170 4.5810 -0.2310 hc 1 MOL 0.0000
33 H16 3.1840 4.3700 1.1470 hc 1 MOL 0.0000
34 H17 4.7500 4.6220 -1.4300 hc 1 MOL 0.0000
35 N4 2.8900 1.0640 -2.2240 n 1 MOL 0.0000
36 C13 1.5940 0.8150 -2.8870 c3 1 MOL 0.0000
37 C14 0.4540 0.8080 -1.8760 c 1 MOL 0.0000
38 O3 0.5290 0.0980 -0.8830 o 1 MOL 0.0000
39 C15 1.6420 -0.5280 -3.6650 c3 1 MOL 0.0000
40 C16 0.3710 -0.7360 -4.5070 c3 1 MOL 0.0000
41 C17 2.8720 -0.6010 -4.5850 c3 1 MOL 0.0000
42 H18 3.0030 0.4080 -1.4170 hn 1 MOL 0.0000
43 H19 1.4110 1.6180 -3.6370 h1 1 MOL 0.0000
44 H20 1.7160 -1.3650 -2.9370 hc 1 MOL 0.0000
45 N5 -0.7400 1.5880 -2.0990 n 1 MOL 0.0000
46 C18 -0.6420 2.8870 -1.4090 c3 1 MOL 0.0000
47 C19 -0.8630 2.7380 0.0820 c 1 MOL 0.0000
48 O4 -0.2860 3.5040 0.8350 o 1 MOL 0.0000
49 C20 -1.5870 3.9460 -2.0210 c3 1 MOL 0.0000
50 C21 -3.0630 3.6770 -1.8290 ca 1 MOL 0.0000
51 C22 -3.8260 4.5150 -0.9950 ca 1 MOL 0.0000
52 C23 -3.7140 2.6760 -2.5720 ca 1 MOL 0.0000
53 C24 -5.2130 4.3590 -0.9140 ca 1 MOL 0.0000
54 C25 -5.1010 2.5200 -2.4820 ca 1 MOL 0.0000
55 C26 -5.8510 3.3650 -1.6600 ca 1 MOL 0.0000
56 H21 -0.8320 1.7430 -3.1290 hn 1 MOL 0.0000
57 H22 0.3820 3.2990 -1.5590 h1 1 MOL 0.0000
58 H23 -1.3250 4.9330 -1.5760 hc 1 MOL 0.0000
59 H24 -1.3790 4.0460 -3.1080 hc 1 MOL 0.0000
60 H25 -3.3500 5.2990 -0.4200 ha 1 MOL 0.0000
61 H26 -3.1610 2.0380 -3.2470 ha 1 MOL 0.0000
62 H27 -5.7940 5.0100 -0.2740 ha 1 MOL 0.0000
63 H28 -5.5990 1.7580 -3.0660 ha 1 MOL 0.0000
64 H29 -6.9240 3.2460 -1.5970 ha 1 MOL 0.0000
65 N6 -1.6730 1.7630 0.5850 n 1 MOL 0.0000
66 C27 -1.7520 1.4480 2.0200 c3 1 MOL 0.0000
67 C28 -1.8970 -0.0480 2.2340 c 1 MOL 0.0000
68 O5 -2.7950 -0.6550 1.6670 o 1 MOL 0.0000
69 C29 -2.8760 2.2590 2.7080 c3 1 MOL 0.0000
70 C30 -4.2640 1.6820 2.5410 ca 1 MOL 0.0000
71 C31 -4.8850 1.6660 1.2830 ca 1 MOL 0.0000
72 C32 -4.9520 1.1560 3.6490 ca 1 MOL 0.0000
73 C33 -6.1700 1.1400 1.1340 ca 1 MOL 0.0000
74 C34 -6.2360 0.6240 3.4960 ca 1 MOL 0.0000
75 C35 -6.8460 0.6190 2.2390 ca 1 MOL 0.0000
76 H30 -2.2430 1.1930 -0.0790 hn 1 MOL 0.0000
77 H31 -0.8000 1.7590 2.5060 h1 1 MOL 0.0000
78 H32 -2.6310 2.3260 3.7910 hc 1 MOL 0.0000
79 H33 -2.8700 3.3030 2.3270 hc 1 MOL 0.0000
80 H34 -4.3720 2.0560 0.4190 ha 1 MOL 0.0000
81 H35 -4.4940 1.1520 4.6300 ha 1 MOL 0.0000
82 H36 -6.6420 1.1350 0.1610 ha 1 MOL 0.0000
83 H37 -6.7590 0.2180 4.3520 ha 1 MOL 0.0000
84 H38 -7.8410 0.2090 2.1220 ha 1 MOL 0.0000
85 N7 -1.0180 -0.7390 3.1010 n 1 MOL 0.0000
86 C36 -1.0560 -2.1870 3.2420 c3 1 MOL 0.0000
87 C37 -0.7720 -2.9390 1.9190 c 1 MOL 0.0000
88 O6 -1.6110 -3.6830 1.4500 o 1 MOL 0.0000
89 C38 -0.1210 -2.6020 4.3820 c3 1 MOL 0.0000
90 H39 -0.1120 -0.3230 3.2430 hn 1 MOL 0.0000
91 H40 -0.4830 -2.1730 5.3200 hc 1 MOL 0.0000
92 N8 0.4420 -2.6390 1.1650 n 1 MOL 0.0000
93 C39 1.1700 -3.8610 0.7820 c3 1 MOL 0.0000
94 C40 1.7300 -4.5910 1.9970 c 1 MOL 0.0000
95 O7 1.2060 -5.6340 2.3560 o 1 MOL 0.0000
96 C41 2.2630 -3.4970 -0.2410 c3 1 MOL 0.0000
97 C42 2.9040 -4.7370 -0.8790 c3 1 MOL 0.0000
98 C43 3.9190 -4.3400 -1.9080 c 1 MOL 0.0000
99 O8 5.0890 -4.6550 -1.7580 o 1 MOL 0.0000
100 H41 1.0650 -2.0170 1.7260 hn 1 MOL 0.0000
101 H42 0.4620 -4.5430 0.2590 h1 1 MOL 0.0000
102 H43 1.7990 -2.8840 -1.0430 hc 1 MOL 0.0000
103 H44 3.0440 -2.8670 0.2340 hc 1 MOL 0.0000
104 H45 3.3900 -5.3560 -0.0940 hc 1 MOL 0.0000
105 H46 2.1240 -5.3550 -1.3720 hc 1 MOL 0.0000
106 C44 2.2460 1.5160 3.6210 c 1 MOL 0.0000
107 O9 2.1120 0.8450 4.6340 o 1 MOL 0.0000
108 C45 2.0260 2.9960 3.6760 c3 1 MOL 0.0000
109 H47 2.9800 3.5260 3.4850 hc 1 MOL 0.0000
110 H48 1.6470 3.2980 4.6760 hc 1 MOL 0.0000
111 H49 1.2830 3.2910 2.9100 hc 1 MOL 0.0000
112 H50 4.7600 6.2330 1.1980 hc 1 MOL 0.0000
113 H51 5.8260 4.8330 0.7850 hc 1 MOL 0.0000
114 H52 5.9690 6.3580 -0.1370 hc 1 MOL 0.0000
115 H53 2.7990 6.0280 -2.0810 hc 1 MOL 0.0000
116 H54 2.9820 6.9920 -0.5640 hc 1 MOL 0.0000
117 H55 4.2800 7.0110 -1.8230 hc 1 MOL 0.0000
118 H56 3.8080 -0.5760 -3.9900 hc 1 MOL 0.0000
119 H57 2.8680 -1.5520 -5.1590 hc 1 MOL 0.0000
120 H58 2.8760 0.2500 -5.3000 hc 1 MOL 0.0000
121 H59 -0.5350 -0.7300 -3.8690 hc 1 MOL 0.0000
122 H60 0.2720 0.0650 -5.2700 hc 1 MOL 0.0000
123 H61 0.4100 -1.7190 -5.0230 hc 1 MOL 0.0000
124 N9 2.8580 -4.0960 2.7300 n 1 MOL 0.0000
125 H62 3.6950 -4.1180 2.1070 hn 1 MOL 0.0000
126 H63 2.6780 -3.1040 2.9940 hn 1 MOL 0.0000
127 H64 -2.0730 -2.5070 3.5020 h1 1 MOL 0.0000
128 H65 0.8960 -2.2300 4.2190 hc 1 MOL 0.0000
129 H66 -0.0750 -3.6900 4.4840 hc 1 MOL 0.0000
130 O10 3.5380 -3.6630 -2.9750 oh 1 MOL 0.0000
131 H67 4.3050 -3.4510 -3.6040 ho 1 MOL 0.0000
132 N10 -0.9210 -2.4950 -1.8380 nb 1 MOL 0.0000
133 C46 -0.9470 -3.7810 -2.2010 ca 1 MOL 0.0000
134 H68 0.0140 -4.2340 -2.4380 h4 1 MOL 0.0000
135 C47 -2.1200 -4.5330 -2.2770 ca 1 MOL 0.0000
136 H69 -2.0810 -5.5800 -2.5620 ha 1 MOL 0.0000
137 C48 -3.3290 -3.9150 -1.9760 ca 1 MOL 0.0000
138 H70 -4.2680 -4.4580 -2.0030 ha 1 MOL 0.0000
139 C49 -3.3310 -2.5640 -1.6130 ca 1 MOL 0.0000
140 C50 -2.0950 -1.9190 -1.5540 ca 1 MOL 0.0000
141 H71 -2.0550 -0.8700 -1.2640 h4 1 MOL 0.0000
142 C51 -4.6200 -1.8140 -1.3490 c3 1 MOL 0.0000
143 H72 -4.3720 -0.8630 -0.8310 h1 1 MOL 0.0000
144 C52 -5.4030 -1.4850 -2.6350 c3 1 MOL 0.0000
145 H73 -5.3720 -2.3550 -3.2980 hc 1 MOL 0.0000
146 H74 -4.9710 -0.6400 -3.1770 hc 1 MOL 0.0000
147 C53 -6.8360 -1.2330 -2.1320 c3 1 MOL 0.0000
148 H75 -6.9940 -0.1680 -1.9380 hc 1 MOL 0.0000
149 H76 -7.5890 -1.5400 -2.8630 hc 1 MOL 0.0000
150 C54 -6.9280 -2.0380 -0.8110 c3 1 MOL 0.0000
151 H77 -7.2260 -1.3780 0.0200 h1 1 MOL 0.0000
152 H78 -7.6730 -2.8420 -0.8560 h1 1 MOL 0.0000
153 N11 -5.5910 -2.6100 -0.5940 n3 1 MOL 0.0000
154 C55 -5.2630 -2.8310 0.8040 c3 1 MOL 0.0000
155 H79 -5.3040 -1.9010 1.4050 h1 1 MOL 0.0000
156 H80 -5.9740 -3.5390 1.2430 h1 1 MOL 0.0000
157 H81 -4.2610 -3.2570 0.8990 h1 1 MOL 0.0000
.<TRIPOS>BOND
1 1 2 1
2 1 10 1
3 1 106 am
4 2 3 1
5 2 5 1
6 2 11 1
7 3 4 2
8 3 22 am
9 5 6 1
10 5 12 1
11 5 13 1
12 6 7 1
13 6 14 1
14 6 15 1
15 7 8 1
16 7 16 1
17 7 17 1
18 8 9 1
19 8 18 1
20 8 19 1
21 9 20 1
22 9 21 1
23 22 23 1
24 22 30 1
25 23 24 1
26 23 26 1
27 23 31 1
28 24 25 2
29 24 35 am
30 26 27 1
31 26 32 1
32 26 33 1
33 27 28 1
34 27 29 1
35 27 34 1
36 28 115 1
37 28 116 1
38 28 117 1
39 29 112 1
40 29 113 1
41 29 114 1
42 35 36 1
43 35 42 1
44 36 37 1
45 36 39 1
46 36 43 1
47 37 38 2
48 37 45 am
49 39 40 1
50 39 41 1
51 39 44 1
52 40 121 1
53 40 122 1
54 40 123 1
55 41 118 1
56 41 119 1
57 41 120 1
58 45 46 1
59 45 56 1
60 46 47 1
61 46 49 1
62 46 57 1
63 47 48 2
64 47 65 am
65 49 50 1
66 49 58 1
67 49 59 1
68 50 51 ar
69 50 52 ar
70 51 53 ar
71 51 60 1
72 52 54 ar
73 52 61 1
74 53 55 ar
75 53 62 1
76 54 55 ar
77 54 63 1
78 55 64 1
79 65 66 1
80 65 76 1
81 66 67 1
82 66 69 1
83 66 77 1
84 67 68 2
85 67 85 am
86 69 70 1
87 69 78 1
88 69 79 1
89 70 71 ar
90 70 72 ar
91 71 73 ar
92 71 80 1
93 72 74 ar
94 72 81 1
95 73 75 ar
96 73 82 1
97 74 75 ar
98 74 83 1
99 75 84 1
100 85 86 1
101 85 90 1
102 86 87 1
103 86 89 1
104 86 127 1
105 87 88 2
106 87 92 am
107 89 91 1
108 89 128 1
109 89 129 1
110 92 93 1
111 92 100 1
112 93 94 1
113 93 96 1
114 93 101 1
115 94 95 2
116 94 124 am
117 96 97 1
118 96 102 1
119 96 103 1
120 97 98 1
121 97 104 1
122 97 105 1
123 98 99 2
124 98 130 1
125 106 107 2
126 106 108 1
127 108 109 1
128 108 110 1
129 108 111 1
130 124 125 1
131 124 126 1
132 130 131 1
133 132 133 1
134 132 140 2
135 133 134 1
136 133 135 2
137 135 136 1
138 135 137 1
139 137 138 1
140 137 139 2
141 139 140 1
142 139 142 1
143 140 141 1
144 142 143 1
145 142 144 1
146 142 153 1
147 144 145 1
148 144 146 1
149 144 147 1
150 147 148 1
151 147 149 1
152 147 150 1
153 150 151 1
154 150 152 1
155 150 153 1
156 153 154 1
157 154 155 1
158 154 156 1
159 154 157 1
.<TRIPOS>SUBSTRUCTURE
1 MOL 1 TEMP 0 **** **** 0 ROOT
--------------------------------------------------------------------------
abnic.frcmod
remark goes here
MASS
BOND
ANGLE
ca-c3-n3 66.152 111.475 Calculated with empirical approach
DIHE
IMPROPER
NONBON
-----------------------------------------------------------------------------
abnicmin1.out
-------------------------------------------------------
Amber 8 SANDER Scripps/UCSF 2004
-------------------------------------------------------
| Run on 05/18/1998 at 01:20:42
[-O]verwriting output
File Assignments:
| MDIN: abnicmin1.in
| MDOUT: abnicmin1.out
|INPCRD: abnicwat.crd
| PARM: abnicwat.top
|RESTRT: abnicmin1.rst
| REFC: abnicwat.crd
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
Minimisation stage-1 holding the solute fixed
&cntrl
imin = 1,
maxcyc = 500,
ncyc = 250,
ntb = 1,
ntr = 1,
cut = 8.0
/
Hold the phe fixed
500.0
RES 1 157
END
END
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: SGIFFT
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 13.734
| New format PARM file being parsed.
| Version = 1.000 Date = 05/18/98 Time = 01:18:57
NATOM = 2311 NTYPES = 13 NBONH = 2235 MBONA = 78
NTHETH = 181 MTHETA = 103 NPHIH = 321 MPHIA = 181
NHPARM = 0 NPARM = 0 NNB = 3726 NRES = 719
NBONA = 78 NTHETA = 103 NPHIA = 181 NUMBND = 19
NUMANG = 37 NPTRA = 28 NATYP = 16 NPHB = 1
IFBOX = 2 NMXRS = 157 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 273704
| Hollerith 14587
| Integer 184235
| Max Pairs 770333
| Max Rstack 172964
| Max Istack 11555
| Total 7320 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: TRUNCATED OCTAHEDRON
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
MOL
General flags:
imin = 1, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500
iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
Energy minimization:
maxcyc = 500, ncyc = 250, ntmin = 1
dx0 = 0.01000, drms = 0.00010
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 33.640 Box Y = 33.640 Box Z = 33.640
Alpha = 109.471 Beta = 109.471 Gamma = 109.471
NFFT1 = 36 NFFT2 = 36 NFFT3 = 36
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
MOL
----- READING GROUP 1; TITLE:
Hold the phe fixed
GROUP 1 HAS HARMONIC CONSTRAINTS 500.00000
GRP 1 RES 1 TO 157
Number of atoms in this group = 625
----- END OF GROUP READ -----
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
MOL
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 718
Sum of charges from parm topology file = 0.00000000
Forcing neutrality...
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2890E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8329E-11 at 2.782960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 377505
| TOTAL SIZE OF NONBOND LIST = 377505
NSTEP ENERGY RMS GMAX NAME NUMBER
1 1.4025E+05 2.6515E+04 1.2747E+06 O 173
BOND = 45.5737 ANGLE = 46.7005 DIHED = 169.9757
VDWAALS = 146390.9270 EEL = -6438.2939 HBOND = 0.0000
1-4 VDW = 31.5098 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
50 -6.4173E+03 5.0821E+00 1.5800E+02 H1 174
BOND = 342.4815 ANGLE = 34.0495 DIHED = 168.8180
VDWAALS = 578.2352 EEL = -7621.6172 HBOND = 0.0000
1-4 VDW = 31.5070 1-4 EEL = 0.0000 RESTRAINT = 49.2304
EAMBER = -6466.5259
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -6.6856E+03 2.9947E+00 7.9826E+01 H1 174
BOND = 338.7826 ANGLE = 32.9769 DIHED = 168.8510
VDWAALS = 627.5276 EEL = -7921.8712 HBOND = 0.0000
1-4 VDW = 31.4980 1-4 EEL = 0.0000 RESTRAINT = 36.6206
EAMBER = -6722.2350
NSTEP ENERGY RMS GMAX NAME NUMBER
150 -6.8216E+03 9.8978E-01 1.5428E+01 H1 174
BOND = 361.7819 ANGLE = 33.3157 DIHED = 168.8262
VDWAALS = 675.1224 EEL = -8131.5691 HBOND = 0.0000
1-4 VDW = 31.5141 1-4 EEL = 0.0000 RESTRAINT = 39.4562
EAMBER = -6861.0087
NSTEP ENERGY RMS GMAX NAME NUMBER
200 -6.9070E+03 2.3634E+00 4.1510E+01 H1 174
BOND = 383.3740 ANGLE = 33.4866 DIHED = 168.8058
VDWAALS = 719.3932 EEL = -8285.9022 HBOND = 0.0000
1-4 VDW = 31.5406 1-4 EEL = 0.0000 RESTRAINT = 42.3462
EAMBER = -6949.3020
NSTEP ENERGY RMS GMAX NAME NUMBER
250 -6.9798E+03 9.3150E-01 1.8300E+01 C48 137
BOND = 382.1759 ANGLE = 33.2400 DIHED = 168.8362
VDWAALS = 760.3736 EEL = -8394.0491 HBOND = 0.0000
1-4 VDW = 31.4900 1-4 EEL = 0.0000 RESTRAINT = 38.1101
EAMBER = -7017.9334
NSTEP ENERGY RMS GMAX NAME NUMBER
300 -7.3068E+03 8.0584E-01 9.4178E+00 H2 928
BOND = 450.0427 ANGLE = 33.2201 DIHED = 168.8276
VDWAALS = 1044.3387 EEL = -9074.1306 HBOND = 0.0000
1-4 VDW = 31.5144 1-4 EEL = 0.0000 RESTRAINT = 39.3668
EAMBER = -7346.1871
NSTEP ENERGY RMS GMAX NAME NUMBER
350 -7.4027E+03 9.8221E-01 1.5864E+01 C28 67
BOND = 468.5200 ANGLE = 33.1369 DIHED = 168.8079
VDWAALS = 1101.6714 EEL = -9245.8720 HBOND = 0.0000
1-4 VDW = 31.5041 1-4 EEL = 0.0000 RESTRAINT = 39.5289
EAMBER = -7442.2317
NSTEP ENERGY RMS GMAX NAME NUMBER
400 -7.4711E+03 6.1435E-01 7.4880E+00 H2 928
BOND = 476.0699 ANGLE = 33.2528 DIHED = 168.8332
VDWAALS = 1143.4187 EEL = -9364.0151 HBOND = 0.0000
1-4 VDW = 31.5492 1-4 EEL = 0.0000 RESTRAINT = 39.7456
EAMBER = -7510.8914
NSTEP ENERGY RMS GMAX NAME NUMBER
450 -7.5252E+03 6.3433E-01 1.0615E+01 C46 133
BOND = 484.6946 ANGLE = 33.3336 DIHED = 168.8301
VDWAALS = 1176.0915 EEL = -9459.5446 HBOND = 0.0000
1-4 VDW = 31.5741 1-4 EEL = 0.0000 RESTRAINT = 39.8411
EAMBER = -7565.0208
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -7.5691E+03 5.1786E-01 5.8749E+00 H2 928
BOND = 491.8218 ANGLE = 33.2615 DIHED = 168.8343
VDWAALS = 1202.9464 EEL = -9537.4488 HBOND = 0.0000
1-4 VDW = 31.5407 1-4 EEL = 0.0000 RESTRAINT = 39.9849
EAMBER = -7609.0442
Maximum number of minimization cycles reached.
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -7.5691E+03 5.1786E-01 5.8749E+00 H2 928
BOND = 491.8218 ANGLE = 33.2615 DIHED = 168.8343
VDWAALS = 1202.9464 EEL = -9537.4488 HBOND = 0.0000
1-4 VDW = 31.5407 1-4 EEL = 0.0000 RESTRAINT = 39.9849
EAMBER = -7609.0442
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Read coords time 0.01 ( 0.02% of Total)
| Build the list 0.68 (86.25% of List )
| Other 0.11 (13.75% of List )
| List time 0.79 ( 1.92% of Nonbo)
| Short_ene time 22.67 (98.97% of Direc)
| Other 0.24 ( 1.03% of Direc)
| Direct Ewald time 22.91 (57.26% of Ewald)
| Adjust Ewald time 0.35 ( 0.87% of Ewald)
| Self Ewald time 0.01 ( 0.02% of Ewald)
| Fill Bspline coeffs 0.65 ( 3.94% of Recip)
| Fill charge grid 1.83 (11.07% of Recip)
| Scalar sum 4.79 (28.94% of Recip)
| Grad sum 2.25 (13.58% of Recip)
| FFT time 7.03 (42.44% of Recip)
| Other 0.01 ( 0.03% of Recip)
| Recip Ewald time 16.55 (41.37% of Ewald)
| Force Adjust 0.07 ( 0.17% of Ewald)
| Virial junk 0.09 ( 0.23% of Ewald)
| Start sycnronization 0.02 ( 0.04% of Ewald)
| Other 0.01 ( 0.03% of Ewald)
| Ewald time 40.01 (98.07% of Nonbo)
| Other 0.00 ( 0.01% of Nonbo)
| Nonbond force 40.80 (98.54% of Force)
| Bond/Angle/Dihedral 0.55 ( 1.32% of Force)
| Other 0.06 ( 0.14% of Force)
| Force time 41.40 (100.0% of Runmd)
| Runmd Time 41.40 (98.04% of Total)
| Other 0.82 ( 1.93% of Total)
| Total time 42.23 (100.0% of ALL )
| Highest rstack allocated: 170765
| Highest istack allocated: 2311
| Job began at 01:20:42.939 on 05/18/1998
| Setup done at 01:20:43.039 on 05/18/1998
| Run done at 01:21:25.168 on 05/18/1998
| wallclock() was called 16516 times
--------------------------------------------------------------------------
abmin2.out
-------------------------------------------------------
Amber 8 SANDER Scripps/UCSF 2004
-------------------------------------------------------
| Run on 05/18/1998 at 01:29:31
[-O]verwriting output
File Assignments:
| MDIN: abnicmin2.in
| MDOUT: abnicmin2.out
|INPCRD: abnicmin1.rst
| PARM: abnicwat.top
|RESTRT: abnicmin2.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
Minimisation stage-2 holding the solute fixed
&cntrl
imin = 1,
maxcyc= 2500,
ncyc = 1000,
ntb =1,
ntr =0,
cut = 8.0
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: SGIFFT
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 13.734
| New format PARM file being parsed.
| Version = 1.000 Date = 05/18/98 Time = 01:18:57
NATOM = 2311 NTYPES = 13 NBONH = 2235 MBONA = 78
NTHETH = 181 MTHETA = 103 NPHIH = 321 MPHIA = 181
NHPARM = 0 NPARM = 0 NNB = 3726 NRES = 719
NBONA = 78 NTHETA = 103 NPHIA = 181 NUMBND = 19
NUMANG = 37 NPTRA = 28 NATYP = 16 NPHB = 1
IFBOX = 2 NMXRS = 157 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 264450
| Hollerith 14587
| Integer 184235
| Max Pairs 770333
| Max Rstack 172964
| Max Istack 11555
| Total 7248 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: TRUNCATED OCTAHEDRON
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
MOL
General flags:
imin = 1, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500
iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Energy minimization:
maxcyc = 2500, ncyc = 1000, ntmin = 1
dx0 = 0.01000, drms = 0.00010
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 33.640 Box Y = 33.640 Box Z = 33.640
Alpha = 109.471 Beta = 109.471 Gamma = 109.471
NFFT1 = 36 NFFT2 = 36 NFFT3 = 36
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
MOL
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 718
Sum of charges from parm topology file = 0.00000000
Forcing neutrality...
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2890E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8329E-11 at 2.782960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 376908
| TOTAL SIZE OF NONBOND LIST = 376908
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -7.6090E+03 3.4249E+00 5.6039E+01 N4 35
BOND = 491.8217 ANGLE = 33.2615 DIHED = 168.8343
VDWAALS = 1202.9464 EEL = -9537.4488 HBOND = 0.0000
1-4 VDW = 31.5407 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
50 -7.8554E+03 1.0148E+00 3.0578E+01 C37 87
BOND = 553.5508 ANGLE = 19.1693 DIHED = 161.4590
VDWAALS = 1209.4954 EEL = -9831.0431 HBOND = 0.0000
1-4 VDW = 31.9464 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -7.9216E+03 4.8049E-01 8.9229E+00 H62 125
BOND = 561.7852 ANGLE = 18.2421 DIHED = 154.4994
VDWAALS = 1235.3004 EEL = -9923.6334 HBOND = 0.0000
1-4 VDW = 32.1921 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
150 -7.9720E+03 1.4112E+00 1.9612E+01 C37 87
BOND = 574.4824 ANGLE = 17.8807 DIHED = 144.2527
VDWAALS = 1260.1493 EEL = -10001.1269 HBOND = 0.0000
1-4 VDW = 32.4044 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
200 -8.0119E+03 3.8095E-01 4.5726E+00 H62 125
BOND = 572.1969 ANGLE = 18.2674 DIHED = 138.4445
VDWAALS = 1280.4083 EEL = -10053.4360 HBOND = 0.0000
1-4 VDW = 32.1771 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
250 -8.0431E+03 1.0751E+00 2.6172E+01 C48 137
BOND = 571.2061 ANGLE = 18.6697 DIHED = 135.5075
VDWAALS = 1298.8674 EEL = -10099.3390 HBOND = 0.0000
1-4 VDW = 31.9811 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
300 -8.0721E+03 3.2327E-01 3.3164E+00 C48 137
BOND = 582.5578 ANGLE = 18.8054 DIHED = 133.3687
VDWAALS = 1315.4202 EEL = -10154.1082 HBOND = 0.0000
1-4 VDW = 31.8952 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
350 -8.0971E+03 9.9836E-01 3.3722E+01 C48 137
BOND = 589.8784 ANGLE = 19.2392 DIHED = 131.4380
VDWAALS = 1331.5288 EEL = -10201.0256 HBOND = 0.0000
1-4 VDW = 31.8661 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
400 -8.1205E+03 2.9070E-01 2.3797E+00 H2 172
BOND = 589.6821 ANGLE = 19.2816 DIHED = 129.7842
VDWAALS = 1346.0421 EEL = -10237.1199 HBOND = 0.0000
1-4 VDW = 31.8016 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
450 -8.1421E+03 7.3082E-01 1.8784E+01 C35 75
BOND = 593.8029 ANGLE = 19.5429 DIHED = 128.1994
VDWAALS = 1361.0669 EEL = -10276.4745 HBOND = 0.0000
1-4 VDW = 31.7823 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -8.1610E+03 1.0822E+00 2.8421E+01 C35 75
BOND = 597.7432 ANGLE = 19.7832 DIHED = 126.8252
VDWAALS = 1374.8569 EEL = -10311.9448 HBOND = 0.0000
1-4 VDW = 31.7682 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
550 -8.1797E+03 6.3747E-01 1.5426E+01 C35 75
BOND = 600.0202 ANGLE = 19.8550 DIHED = 125.5864
VDWAALS = 1387.5552 EEL = -10344.4928 HBOND = 0.0000
1-4 VDW = 31.7324 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
600 -8.1959E+03 9.1220E-01 2.2401E+01 C35 75
BOND = 603.2988 ANGLE = 20.0207 DIHED = 124.4980
VDWAALS = 1399.2145 EEL = -10374.5983 HBOND = 0.0000
1-4 VDW = 31.7126 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
650 -8.2123E+03 3.0976E-01 5.1764E+00 C35 75
BOND = 605.1462 ANGLE = 20.1085 DIHED = 123.5346
VDWAALS = 1410.0507 EEL = -10402.8490 HBOND = 0.0000
1-4 VDW = 31.7136 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
700 -8.2265E+03 7.6059E-01 1.8879E+01 C46 133
BOND = 608.2002 ANGLE = 20.2538 DIHED = 122.6449
VDWAALS = 1420.4462 EEL = -10429.7425 HBOND = 0.0000
1-4 VDW = 31.7078 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
750 -8.2406E+03 4.5177E-01 1.1302E+01 C46 133
BOND = 610.2550 ANGLE = 20.2942 DIHED = 121.8003
VDWAALS = 1430.2685 EEL = -10454.8995 HBOND = 0.0000
1-4 VDW = 31.6769 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
800 -8.2531E+03 6.7293E-01 1.8819E+01 C46 133
BOND = 612.8519 ANGLE = 20.3837 DIHED = 121.0227
VDWAALS = 1439.8547 EEL = -10478.8671 HBOND = 0.0000
1-4 VDW = 31.6638 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
850 -8.2654E+03 2.0541E-01 1.8223E+00 H2 517
BOND = 614.5898 ANGLE = 20.4206 DIHED = 120.3494
VDWAALS = 1449.2974 EEL = -10501.6918 HBOND = 0.0000
1-4 VDW = 31.6584 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
900 -8.2766E+03 5.9038E-01 2.4295E+01 C2 3
BOND = 617.1566 ANGLE = 20.4510 DIHED = 119.7334
VDWAALS = 1459.2560 EEL = -10524.8151 HBOND = 0.0000
1-4 VDW = 31.6345 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
950 -8.2862E+03 7.9488E-01 2.1631E+01 N3 22
BOND = 619.3918 ANGLE = 20.6026 DIHED = 119.0648
VDWAALS = 1468.3692 EEL = -10545.2445 HBOND = 0.0000
1-4 VDW = 31.6457 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1000 -8.2958E+03 4.7694E-01 1.4183E+01 N3 22
BOND = 620.9194 ANGLE = 20.5815 DIHED = 118.3221
VDWAALS = 1477.2849 EEL = -10564.5707 HBOND = 0.0000
1-4 VDW = 31.6471 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1050 -8.3847E+03 5.2569E-01 9.6250E+00 N1 1
BOND = 642.1870 ANGLE = 21.2497 DIHED = 111.3814
VDWAALS = 1581.2329 EEL = -10772.1571 HBOND = 0.0000
1-4 VDW = 31.4236 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1100 -8.4103E+03 6.4673E-01 1.2773E+01 N1 1
BOND = 645.9704 ANGLE = 21.1164 DIHED = 110.3316
VDWAALS = 1586.6313 EEL = -10805.7870 HBOND = 0.0000
1-4 VDW = 31.4843 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1150 -8.4316E+03 7.7403E-01 1.0882E+01 C19 47
BOND = 650.1136 ANGLE = 20.9352 DIHED = 109.3704
VDWAALS = 1595.1563 EEL = -10838.6994 HBOND = 0.0000
1-4 VDW = 31.5374 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1200 -8.4541E+03 7.8269E-01 1.3832E+01 C19 47
BOND = 653.0880 ANGLE = 20.9332 DIHED = 108.4886
VDWAALS = 1609.6006 EEL = -10877.8529 HBOND = 0.0000
1-4 VDW = 31.6039 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1250 -8.4825E+03 1.1410E+00 2.6603E+01 C19 47
BOND = 660.8893 ANGLE = 20.8230 DIHED = 107.7576
VDWAALS = 1625.4786 EEL = -10929.0791 HBOND = 0.0000
1-4 VDW = 31.6070 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1300 -8.5077E+03 7.9741E-01 1.1898E+01 C1 2
BOND = 662.8638 ANGLE = 20.9169 DIHED = 107.1665
VDWAALS = 1642.8963 EEL = -10973.2660 HBOND = 0.0000
1-4 VDW = 31.7022 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1350 -8.5229E+03 5.0642E-01 9.5002E+00 C1 2
BOND = 663.4116 ANGLE = 20.8959 DIHED = 106.6719
VDWAALS = 1654.5912 EEL = -11000.0891 HBOND = 0.0000
1-4 VDW = 31.6503 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1400 -8.5338E+03 4.0887E-01 7.3030E+00 C1 2
BOND = 665.4966 ANGLE = 20.8150 DIHED = 106.1871
VDWAALS = 1664.6289 EEL = -11022.5533 HBOND = 0.0000
1-4 VDW = 31.6711 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1450 -8.5431E+03 4.2681E-01 7.5769E+00 C1 2
BOND = 667.3610 ANGLE = 20.8446 DIHED = 105.7439
VDWAALS = 1672.2497 EEL = -11041.0099 HBOND = 0.0000
1-4 VDW = 31.6903 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1500 -8.5505E+03 3.0966E-01 5.0462E+00 C1 2
BOND = 667.4823 ANGLE = 20.8326 DIHED = 105.4018
VDWAALS = 1677.4312 EEL = -11053.3734 HBOND = 0.0000
1-4 VDW = 31.7130 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1550 -8.5577E+03 3.5081E-01 5.8849E+00 C2 3
BOND = 668.8050 ANGLE = 20.9177 DIHED = 105.0908
VDWAALS = 1681.7053 EEL = -11065.9185 HBOND = 0.0000
1-4 VDW = 31.7428 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1600 -8.5657E+03 4.0627E-01 6.6832E+00 C1 2
BOND = 671.2706 ANGLE = 21.0082 DIHED = 104.7657
VDWAALS = 1686.5329 EEL = -11081.0503 HBOND = 0.0000
1-4 VDW = 31.7788 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1650 -8.5737E+03 3.0039E-01 5.3121E+00 C2 3
BOND = 671.8804 ANGLE = 20.9256 DIHED = 104.4717
VDWAALS = 1691.6856 EEL = -11094.4691 HBOND = 0.0000
1-4 VDW = 31.7725 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1700 -8.5796E+03 3.5500E-01 7.7011E+00 C1 2
BOND = 674.3670 ANGLE = 20.9518 DIHED = 104.1841
VDWAALS = 1697.2907 EEL = -11108.2245 HBOND = 0.0000
1-4 VDW = 31.7993 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1750 -8.5857E+03 3.9035E-01 6.5723E+00 C45 108
BOND = 675.9379 ANGLE = 21.0042 DIHED = 103.8999
VDWAALS = 1703.1805 EEL = -11121.5535 HBOND = 0.0000
1-4 VDW = 31.8287 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1800 -8.5914E+03 4.0891E-01 6.8129E+00 H1 10
BOND = 673.9662 ANGLE = 21.3585 DIHED = 103.6307
VDWAALS = 1709.5995 EEL = -11131.8427 HBOND = 0.0000
1-4 VDW = 31.9079 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1850 -8.5999E+03 7.7546E-01 2.0522E+01 H2 526
BOND = 673.4411 ANGLE = 22.2056 DIHED = 103.2459
VDWAALS = 1716.2212 EEL = -11147.0683 HBOND = 0.0000
1-4 VDW = 32.0557 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1900 -8.6116E+03 5.2877E-01 1.0807E+01 H2 526
BOND = 675.4275 ANGLE = 21.4289 DIHED = 102.9701
VDWAALS = 1722.3673 EEL = -11165.7480 HBOND = 0.0000
1-4 VDW = 31.9928 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
1950 -8.6225E+03 5.8913E-01 1.3369E+01 H1 525
BOND = 676.3795 ANGLE = 21.0318 DIHED = 102.3439
VDWAALS = 1727.8407 EEL = -11182.1127 HBOND = 0.0000
1-4 VDW = 32.0248 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2000 -8.6286E+03 2.3151E-01 5.5753E+00 O 524
BOND = 678.5545 ANGLE = 20.9934 DIHED = 102.2297
VDWAALS = 1727.6689 EEL = -11190.0513 HBOND = 0.0000
1-4 VDW = 32.0228 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2050 -8.6334E+03 2.7032E-01 3.8088E+00 H48 110
BOND = 678.9645 ANGLE = 21.0316 DIHED = 102.1643
VDWAALS = 1728.9218 EEL = -11196.4911 HBOND = 0.0000
1-4 VDW = 32.0373 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2100 -8.6381E+03 2.2972E-01 2.6873E+00 C26 55
BOND = 679.9612 ANGLE = 20.9438 DIHED = 102.0478
VDWAALS = 1730.5195 EEL = -11203.5866 HBOND = 0.0000
1-4 VDW = 32.0547 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2150 -8.6425E+03 1.9221E-01 2.5018E+00 H20 44
BOND = 680.4971 ANGLE = 20.9284 DIHED = 101.9564
VDWAALS = 1732.2775 EEL = -11210.1757 HBOND = 0.0000
1-4 VDW = 32.0639 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2200 -8.6464E+03 2.0112E-01 2.5847E+00 C37 87
BOND = 681.0438 ANGLE = 20.9738 DIHED = 101.8475
VDWAALS = 1733.7905 EEL = -11216.1210 HBOND = 0.0000
1-4 VDW = 32.0865 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2250 -8.6497E+03 2.0474E-01 2.9909E+00 C16 40
BOND = 681.5518 ANGLE = 20.9706 DIHED = 101.7252
VDWAALS = 1735.2578 EEL = -11221.3488 HBOND = 0.0000
1-4 VDW = 32.0938 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2300 -8.6531E+03 2.9756E-01 5.6728E+00 C45 108
BOND = 681.9262 ANGLE = 20.9471 DIHED = 101.6534
VDWAALS = 1737.6663 EEL = -11227.4379 HBOND = 0.0000
1-4 VDW = 32.1084 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2350 -8.6562E+03 5.0443E-01 7.9010E+00 N4 35
BOND = 681.6980 ANGLE = 20.7858 DIHED = 101.4752
VDWAALS = 1740.0336 EEL = -11232.3710 HBOND = 0.0000
1-4 VDW = 32.1550 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2400 -8.6601E+03 5.2393E-01 1.1960E+01 C40 94
BOND = 682.2673 ANGLE = 20.7140 DIHED = 101.4159
VDWAALS = 1742.4408 EEL = -11239.1038 HBOND = 0.0000
1-4 VDW = 32.1433 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2450 -8.6642E+03 2.1276E-01 4.3303E+00 C40 94
BOND = 683.3452 ANGLE = 20.8143 DIHED = 101.3163
VDWAALS = 1744.9730 EEL = -11246.7776 HBOND = 0.0000
1-4 VDW = 32.1190 1-4 EEL = 0.0000 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
2500 -8.6682E+03 3.1673E-01 4.0889E+00 O 1304
BOND = 682.9571 ANGLE = 20.8001 DIHED = 101.2753
VDWAALS = 1745.7640 EEL = -11251.1123 HBOND = 0.0000
1-4 VDW = 32.1393 1-4 EEL = 0.0000 RESTRAINT = 0.0000
Maximum number of minimization cycles reached.
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
2500 -8.6682E+03 3.1673E-01 4.0889E+00 O 1304
BOND = 682.9571 ANGLE = 20.8001 DIHED = 101.2753
VDWAALS = 1745.7640 EEL = -11251.1123 HBOND = 0.0000
1-4 VDW = 32.1393 1-4 EEL = 0.0000 RESTRAINT = 0.0000
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Build the list 1.68 (86.72% of List )
| Other 0.26 (13.28% of List )
| List time 1.94 ( 0.95% of Nonbo)
| Short_ene time 115.58 (98.98% of Direc)
| Other 1.19 ( 1.02% of Direc)
| Direct Ewald time 116.76 (57.85% of Ewald)
| Adjust Ewald time 1.74 ( 0.86% of Ewald)
| Self Ewald time 0.03 ( 0.02% of Ewald)
| Fill Bspline coeffs 3.04 ( 3.69% of Recip)
| Fill charge grid 9.20 (11.17% of Recip)
| Scalar sum 23.86 (28.98% of Recip)
| Grad sum 11.24 (13.65% of Recip)
| FFT time 34.97 (42.48% of Recip)
| Other 0.02 ( 0.03% of Recip)
| Recip Ewald time 82.32 (40.79% of Ewald)
| Force Adjust 0.34 ( 0.17% of Ewald)
| Virial junk 0.49 ( 0.24% of Ewald)
| Start sycnronization 0.08 ( 0.04% of Ewald)
| Other 0.07 ( 0.03% of Ewald)
| Ewald time 201.84 (99.04% of Nonbo)
| Other 0.02 ( 0.01% of Nonbo)
| Nonbond force 203.80 (98.67% of Force)
| Bond/Angle/Dihedral 2.63 ( 1.27% of Force)
| Other 0.12 ( 0.06% of Force)
| Force time 206.54 (100.0% of Runmd)
| Runmd Time 206.54 (98.15% of Total)
| Other 3.89 ( 1.85% of Total)
| Total time 210.44 (100.0% of ALL )
| Highest rstack allocated: 170765
| Highest istack allocated: 2311
| Job began at 01:29:31.855 on 05/18/1998
| Setup done at 01:29:31.945 on 05/18/1998
| Run done at 01:33:02.296 on 05/18/1998
| wallclock() was called 82528 times
------------------------------------------------------------------------------
abnicmd1.out
-------------------------------------------------------
Amber 8 SANDER Scripps/UCSF 2004
-------------------------------------------------------
| Run on 05/18/1998 at 01:35:47
[-O]verwriting output
File Assignments:
| MDIN: abnicmd1.in
| MDOUT: abnicmd1.out
|INPCRD: abnicmin2.rst
| PARM: abnicwat.top
|RESTRT: abnicmd1.rst
| REFC: abnicmin2.rst
| MDVEL: mdvel
| MDEN: mden
| MDCRD: abnicmd1.mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
Molecular Dynamics(heating)(20ps MD) with restraints on solute
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 8.0,
ntr = 1,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 100, dt = 0.002
ntpr = 1, ntwx = 1, ntwr = 1000
/
Keep the solute fixed with weak restraints
10.0
RES 1 157
END
END
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: SGIFFT
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 13.734
| New format PARM file being parsed.
| Version = 1.000 Date = 05/18/98 Time = 01:18:57
NATOM = 2311 NTYPES = 13 NBONH = 2235 MBONA = 78
NTHETH = 181 MTHETA = 103 NPHIH = 321 MPHIA = 181
NHPARM = 0 NPARM = 0 NNB = 3726 NRES = 719
NBONA = 78 NTHETA = 103 NPHIA = 181 NUMBND = 19
NUMANG = 37 NPTRA = 28 NATYP = 16 NPHB = 1
IFBOX = 2 NMXRS = 157 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 245932
| Hollerith 14587
| Integer 184235
| Max Pairs 770333
| Max Rstack 172964
| Max Istack 11555
| Total 7103 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: TRUNCATED OCTAHEDRON
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
MOL
General flags:
imin = 0, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 1000
iwrap = 0, ntwx = 1, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 2, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
Molecular dynamics:
nstlim = 100, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00200, vlimit = 20.00000
Langevin dynamics temperature regulation:
ig = 71277
temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 33.640 Box Y = 33.640 Box Z = 33.640
Alpha = 109.471 Beta = 109.471 Gamma = 109.471
NFFT1 = 36 NFFT2 = 36 NFFT3 = 36
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
MOL
----- READING GROUP 1; TITLE:
Keep the solute fixed with weak restraints
GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000
GRP 1 RES 1 TO 157
Number of atoms in this group = 625
----- END OF GROUP READ -----
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
MOL
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 718
Sum of charges from parm topology file = 0.00000000
Forcing neutrality...
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2890E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8329E-11 at 2.782960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 377449
| TOTAL SIZE OF NONBOND LIST = 377449
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -9347.8482 EKtot = 0.0000 EPtot = -9347.8482
BOND = 3.2853 ANGLE = 20.8001 DIHED = 101.2753
1-4 NB = 32.1393 1-4 EEL = 0.0000 VDWAALS = 1745.7640
EELEC = -11251.1123 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2941E-03
------------------------------------------------------------------------------
NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 100.88 PRESS = 0.0
Etot = -8877.2407 EKtot = 470.6075 EPtot = -9347.8482
BOND = 3.2853 ANGLE = 20.8001 DIHED = 101.2753
1-4 NB = 32.1393 1-4 EEL = 0.0000 VDWAALS = 1745.7640
EELEC = -11251.1123 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2941E-03
------------------------------------------------------------------------------
vlimit exceeded for step 1 ; vmax = 212.5579244377129
NSTEP = 2 TIME(PS) = 0.004 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = -7860.3429
BOND = 3.3559 ANGLE = 20.8353 DIHED = 101.2137
1-4 NB = 32.1345 1-4 EEL = 0.0000 VDWAALS = 1860.3334
EELEC = -9884.8778 EHBOND = 0.0000 RESTRAINT = 6.6622
EAMBER (non-restraint) = -7867.0050
Ewald error estimate: 0.3187E-03
------------------------------------------------------------------------------
NSTEP = 3 TIME(PS) = 0.006 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19105.6196
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 6.7160
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19105.8730
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 12536.5927
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 5 TIME(PS) = 0.010 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19110.5079
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 50170.8909
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 6 TIME(PS) = 0.012 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 112909.6106
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 7 TIME(PS) = 0.014 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 64570.3396
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 200752.7518
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 8 TIME(PS) = 0.016 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18323.6903
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 313700.3145
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 9 TIME(PS) = 0.018 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.4215
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 451752.2987
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19110.2876
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 614908.7044
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 11 TIME(PS) = 0.022 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 80191.1000
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 803169.5316
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 12 TIME(PS) = 0.024 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19099.9931
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 1016534.7803
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 13 TIME(PS) = 0.026 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19096.7282
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 1255004.4505
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 14 TIME(PS) = 0.028 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 1518578.5422
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 15 TIME(PS) = 0.030 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 1807257.0554
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 16 TIME(PS) = 0.032 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 2121039.9901
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 17 TIME(PS) = 0.034 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19108.9816
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 2459927.3462
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 18 TIME(PS) = 0.036 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19103.7468
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 2823919.1239
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 19 TIME(PS) = 0.038 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19100.3928
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 3213015.3231
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19106.2989
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 3627215.9438
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 21 TIME(PS) = 0.042 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.4135
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 4066520.9860
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 22 TIME(PS) = 0.044 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19098.9005
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 4530930.4497
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 23 TIME(PS) = 0.046 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19104.5643
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 5020444.3349
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 24 TIME(PS) = 0.048 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19071.6170
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 5535062.6416
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 25 TIME(PS) = 0.050 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19104.7926
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 6074785.3698
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 26 TIME(PS) = 0.052 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.1486
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 6639612.5195
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 27 TIME(PS) = 0.054 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 7229544.0907
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 28 TIME(PS) = 0.056 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18992.3833
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 7844580.0834
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 29 TIME(PS) = 0.058 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18973.4208
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 8484720.4976
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.7423
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 9149965.3333
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 31 TIME(PS) = 0.062 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18982.9243
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 9840314.5905
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 32 TIME(PS) = 0.064 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18701.6750
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 10555768.2692
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 33 TIME(PS) = 0.066 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18706.4784
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 11296326.3694
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 34 TIME(PS) = 0.068 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18697.5640
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 12061988.8911
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 35 TIME(PS) = 0.070 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 12852755.8343
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 36 TIME(PS) = 0.072 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 13668627.1990
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 37 TIME(PS) = 0.074 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 14509602.9851
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 38 TIME(PS) = 0.076 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.6306
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 15375683.1928
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 39 TIME(PS) = 0.078 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19108.1663
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 16266867.8220
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19098.8880
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 17183156.8727
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 41 TIME(PS) = 0.082 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19110.1973
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 18124550.3449
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 42 TIME(PS) = 0.084 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19110.0927
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 19091048.2386
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 43 TIME(PS) = 0.086 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19111.4620
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 20082650.5538
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 44 TIME(PS) = 0.088 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19106.8515
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 21099357.2905
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 45 TIME(PS) = 0.090 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19108.5890
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 22141168.4487
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 46 TIME(PS) = 0.092 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19111.5164
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 23208084.0284
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 47 TIME(PS) = 0.094 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.4643
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 24300104.0296
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 48 TIME(PS) = 0.096 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19110.0624
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 25417228.4523
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 49 TIME(PS) = 0.098 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 26559457.2965
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 50 TIME(PS) = 0.100 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 27711.2576
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 27726790.5622
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 51 TIME(PS) = 0.102 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19106.5373
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 28919228.2494
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 52 TIME(PS) = 0.104 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 30136770.3581
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 53 TIME(PS) = 0.106 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 619.3203
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 31379416.8883
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 54 TIME(PS) = 0.108 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 597.4485
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 32647167.8400
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 55 TIME(PS) = 0.110 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19096.0342
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 33940023.2132
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 56 TIME(PS) = 0.112 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 35257983.0079
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 57 TIME(PS) = 0.114 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 36601047.2240
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 58 TIME(PS) = 0.116 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19058.0906
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 37969215.8617
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 59 TIME(PS) = 0.118 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19105.1673
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 39362488.9209
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 60 TIME(PS) = 0.120 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19112.2970
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 40780866.4016
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 61 TIME(PS) = 0.122 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19103.9288
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 42224348.3038
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 62 TIME(PS) = 0.124 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.3215
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 43692934.6275
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 63 TIME(PS) = 0.126 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19116.4269
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 45186625.3727
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 64 TIME(PS) = 0.128 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19106.7737
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 46705420.5394
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 65 TIME(PS) = 0.130 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19113.0652
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 48249320.1276
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 66 TIME(PS) = 0.132 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19100.7345
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 49818324.1373
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 67 TIME(PS) = 0.134 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.4550
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 51412432.5685
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 68 TIME(PS) = 0.136 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19106.1404
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 53031645.4212
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 69 TIME(PS) = 0.138 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19114.3132
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 54675962.6954
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 70 TIME(PS) = 0.140 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18617.6415
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 56345384.3911
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 71 TIME(PS) = 0.142 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18613.6023
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 58039910.5083
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 72 TIME(PS) = 0.144 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19102.8440
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 59759541.0470
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 73 TIME(PS) = 0.146 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19105.4334
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 61504276.0072
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 74 TIME(PS) = 0.148 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 18500.4903
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 63274115.3889
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 75 TIME(PS) = 0.150 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 41743.6978
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 65069059.1921
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 76 TIME(PS) = 0.152 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19103.6010
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 66889107.4168
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 77 TIME(PS) = 0.154 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 68734260.0629
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 78 TIME(PS) = 0.156 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 70604517.1306
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 79 TIME(PS) = 0.158 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19115.8337
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 72499878.6198
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 80 TIME(PS) = 0.160 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19104.4495
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 74420344.5305
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 81 TIME(PS) = 0.162 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19106.8965
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 76365914.8627
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 82 TIME(PS) = 0.164 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19095.7696
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 78336589.6164
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 83 TIME(PS) = 0.166 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19096.2047
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 80332368.7916
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 84 TIME(PS) = 0.168 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19103.5975
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 82353252.3883
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 85 TIME(PS) = 0.170 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19107.5397
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 84399240.4065
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 86 TIME(PS) = 0.172 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.8270
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 86470332.8462
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 87 TIME(PS) = 0.174 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 88566529.7074
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 88 TIME(PS) = 0.176 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19114.0874
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 90687830.9901
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 89 TIME(PS) = 0.178 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19104.3831
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 92834236.6943
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 90 TIME(PS) = 0.180 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19104.2526
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 95005746.8200
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 91 TIME(PS) = 0.182 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 166.9612
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 97202361.3672
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 92 TIME(PS) = 0.184 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 52474.6637
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 99424080.3359
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 93 TIME(PS) = 0.186 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19102.3646
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 101670903.7261
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 94 TIME(PS) = 0.188 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19103.4404
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 103942831.5378
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 95 TIME(PS) = 0.190 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19105.2626
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 106239863.7710
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 96 TIME(PS) = 0.192 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19027.9125
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 108562000.4257
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 97 TIME(PS) = 0.194 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19109.3921
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 110909241.5018
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 98 TIME(PS) = 0.196 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19031.1468
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 113281586.9995
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 99 TIME(PS) = 0.198 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 115679036.9187
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4344 ANGLE = 20.9159 DIHED = 101.1822
1-4 NB = 32.1010 1-4 EEL = 0.0000 VDWAALS = 19120.0783
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 118101591.2594
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
A V E R A G E S O V E R 100 S T E P S
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 3.4321 ANGLE = 20.9139 DIHED = 101.1835
1-4 NB = 32.1017 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 38778372.6123
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = NaN
BOND = 0.0167 ANGLE = 0.0140 DIHED = 0.0097
1-4 NB = 0.0050 1-4 EEL = 0.0000 VDWAALS = NaN
EELEC = NaN EHBOND = 0.0000 RESTRAINT = 35669899.1042
EAMBER (non-restraint) = NaN
Ewald error estimate: NaN
------------------------------------------------------------------------------
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Read coords time 0.01 ( 0.03% of Total)
| Build the list 16.91 (99.50% of List )
| Other 0.09 ( 0.50% of List )
| List time 17.00 (67.22% of Nonbo)
| Short_ene time 4.64 (98.73% of Direc)
| Other 0.06 ( 1.27% of Direc)
| Direct Ewald time 4.70 (56.76% of Ewald)
| Adjust Ewald time 0.07 ( 0.85% of Ewald)
| Self Ewald time 0.00 ( 0.02% of Ewald)
| Fill Bspline coeffs 0.14 ( 4.02% of Recip)
| Fill charge grid 0.38 (10.98% of Recip)
| Scalar sum 1.00 (28.68% of Recip)
| Grad sum 0.47 (13.43% of Recip)
| FFT time 1.49 (42.85% of Recip)
| Other 0.00 ( 0.03% of Recip)
| Recip Ewald time 3.47 (41.91% of Ewald)
| Force Adjust 0.01 ( 0.18% of Ewald)
| Virial junk 0.02 ( 0.18% of Ewald)
| Start sycnronization 0.01 ( 0.06% of Ewald)
| Other 0.00 ( 0.04% of Ewald)
| Ewald time 8.29 (32.78% of Nonbo)
| Nonbond force 25.29 (99.67% of Force)
| Bond/Angle/Dihedral 0.07 ( 0.29% of Force)
| Other 0.01 ( 0.04% of Force)
| Force time 25.37 (93.45% of Runmd)
| Shake time 0.07 ( 0.26% of Runmd)
| Verlet update time 1.70 ( 6.28% of Runmd)
| Other 0.00 ( 0.01% of Runmd)
| Runmd Time 27.15 (99.63% of Total)
| Other 0.09 ( 0.33% of Total)
| Total time 27.25 (100.0% of ALL )
| Highest rstack allocated: 170765
| Highest istack allocated: 2311
| Job began at 01:35:47.577 on 05/18/1998
| Setup done at 01:35:47.678 on 05/18/1998
| Run done at 01:36:14.827 on 05/18/1998
| wallclock() was called 4141 times
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Received on Fri Nov 02 2012 - 08:30:02 PDT
