Dear Amber users,
The pmemd of AMBER 10 produces some really strange looking output (see
attached, the three dot lines between NSTEP=250 and NSTEP=56500 are
there to indicate that I truncated the output). What is actually strange
is that the output looks fine till NSTEP=57500. Only after that, the
output is messed up.
I haven't noticed this with any previous version of pmemd. Also not with
sander.MPI from amber 10.
Thanks
vlad
--
----------------------------------------------------------------------------
Dr. Vlad Cojocaru
EML Research gGmbH
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg
Tel: ++49-6221-533266
Fax: ++49-6221-533298
e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de
http://projects.villa-bosch.de/mcm/people/cojocaru/
----------------------------------------------------------------------------
EML Research gGmbH
Amtgericht Mannheim / HRB 337446
Managing Partner: Dr. h.c. Klaus Tschira
Scientific and Managing Director: Prof. Dr.-Ing. Andreas Reuter
http://www.eml-r.org
----------------------------------------------------------------------------
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
| PMEMD implementation of SANDER, Release 10
| Run on 06/26/2008 at 06:14:31
[-O]verwriting output
File Assignments:
| MDIN: nve01.in
| MDOUT: 1R9O-FLO-M1W_nve01.so
| INPCRD: 1R9O-FLO-M1W_eq12.rst
| PARM: 1R9O-FLO-M1W.top
| RESTRT: 1R9O-FLO-M1W_nve01.rst
| REFC: 1R9O-FLO-M1W_eq12.rst
| MDVEL: 1R9O-FLO-M1W_nve01.vnc
| MDEN: 1R9O-FLO-M1W_nve01.en
| MDCRD: 1R9O-FLO-M1W_nve01.cnc
| MDINFO: mdinfo
Here is the input file:
# NVE production run
&cntrl
imin=0, ntx=5, irest=1, ntrx=1, ntxo=1,
ioutfm=1, ntave=100000, iwrap=1,
ntpr=250, ntwx=1000, ntwv=25000, ntwe=25000,
ntf=1, ntb=2,
dielc=1.0, scnb=2.0, scee=1.2, cut=10.0,
nsnb=100, igb=0,
ntr=0,
nstlim=1000000,
t=0.0, dt=0.001,
ntt=3, gamma_ln=0.0, tempi=300.0, temp0=300.0,
vlimit=15,
ntp=1, taup=9999999, pres0=1.0, comp=44.6,
ntc=2, tol=0.00000001,
/
| INFO: The nsnb ctrl option does not affect nonbonded list update frequency.
| It does affect steepest descent minimization freq if ntmin == 0
| Conditional Compilation Defines Used:
| DIRFRC_EFS
| DIRFRC_NOVEC
| PUBFFT
| FFTLOADBAL_2PROC
| BINTRAJ
| Largest sphere to fit in unit cell has radius = 38.424
| New format PARM file being parsed.
| Version = 1.000 Date = 05/23/06 Time = 17:25:41
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
getting new box info from bottom of inpcrd
NATOM = 64277 NTYPES = 21 NBONH = 60469 MBONA = 3905
NTHETH = 8746 MTHETA = 5300 NPHIH = 16319 MPHIA = 11396
NHPARM = 0 NPARM = 0 NNB = 117951 NRES = 19352
NBONA = 3905 NTHETA = 5300 NPHIA = 11396 NUMBND = 75
NUMANG = 154 NPTRA = 57 NATYP = 52 NPHB = 1
IFBOX = 2 NMXRS = 83 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Coordinate Index Table dimensions: 15 15 15
| Direct force subcell size = 6.2746 6.2746 6.2746
BOX TYPE: TRUNCATED OCTAHEDRON
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
General flags:
imin = 0, nmropt = 0
Nature and format of input:
ntx = 5, irest = 1, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 250, ntrx = 1, ntwr = 500
iwrap = 1, ntwx = 1000, ntwv = 25000, ntwe = 25000
ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 2, igb = 0, nsnb = 100
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 10.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Molecular dynamics:
nstlim = 1000000, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00100, vlimit = 15.00000
Langevin dynamics temperature regulation:
ig = 71277
temp0 = 300.00000, tempi = 300.00000, gamma_ln= 0.00000
Pressure regulation:
ntp = 1
pres0 = 1.00000, comp = 44.60000, taup =**********
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00000
| Intermolecular bonds treatment:
| no_intermolecular_bonds = 1
| Energy averages sample interval:
| ene_avg_sampling = 1
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 94.120 Box Y = 94.120 Box Z = 94.120
Alpha = 109.471 Beta = 109.471 Gamma = 109.471
NFFT1 = 96 NFFT2 = 96 NFFT3 = 96
Cutoff= 10.000 Tol =0.100E-04
Ewald Coefficient = 0.27511
Interpolation order = 4
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 390.000 ps
Number of triangulated 3-point waters found: 18880
Sum of charges from parm topology file = -0.00000043
Forcing neutrality...
| Dynamic Memory, Types Used:
| Reals 2023905
| Integers 1990967
| Nonbonded Pairs Initial Allocation:19377908
--------------------------------------------------------------------------------
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 = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8350E-11 at 2.736960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.33
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.80
|---------------------------------------------------
NSTEP = 250 TIME(PS) = 390.250 TEMP(K) = 299.45 PRESS = -17.4
Etot = -150794.8270 EKtot = 39381.6019 EPtot = -190176.4289
BOND = 1398.3108 ANGLE = 3942.5022 DIHED = 5153.8797
1-4 NB = 1762.9872 1-4 EEL = 20895.2219 VDWAALS = 21889.3155
EELEC = -245218.6461 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16857.4327 VIRIAL = 17098.0812 VOLUME = 641826.0326
Density = 1.0203
Ewald error estimate: 0.8487E-04
------------------------------------------------------------------------------
................................................................................
................................................................................
................................................................................
------------------------------------------------------------------------------
wrapping first mol.: 31.37318034690867 44.36837579889531
76.84827493232289
NSTEP = 56500 TIME(PS) = 446.500 TEMP(K) = 300.31 PRESS = -126.8
Etot = -150797.0177 EKtot = 39494.2040 EPtot = -190291.2218
BOND = 1386.8911 ANGLE = 3839.9754 DIHED = 5171.9696
1-4 NB = 1786.4349 1-4 EEL = 21002.0484 VDWAALS = 21978.3884
EELEC = -245456.9296 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16959.2999 VIRIAL = 18716.4418 VOLUME = 641826.0316
Density = 1.0203
Ewald error estimate: 0.2307E-04
------------------------------------------------------------------------------
NSTEP = 56750 TIME(PS) = 446.750 TEMP(K) = 300.57 PRESS = -54.8
Etot = -150797.7476 EKtot = 39527.8268 EPtot = -190325.5743
BOND = 1345.9470 ANGLE = 3899.6308 DIHED = 5153.2207
1-4 NB = 1763.0227 1-4 EEL = 20973.2684 VDWAALS = 21902.7727
EELEC = -245363.4364 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16922.6182 VIRIAL = 17681.5642 VOLUME = 641826.0316
Density = 1.0203
Ewald error estimate: 0.4115E-04
------------------------------------------------------------------------------
check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034601300 44.36837579762877
76.84827493012907
wrapping first mol.: 31.37318034601300 44.36837579762877
76.84827493012907
NSTEP = 57000 TIME(PS) = 447.000 TEMP(K) = 301.90 PRESS = -61.8
Etot = -150795.9410 EKtot = 39702.9131 EPtot = -190498.8542
BOND = 1354.5882 ANGLE = 3872.2076 DIHED = 5162.4704
1-4 NB = 1805.6412 1-4 EEL = 20998.7292 VDWAALS = 22343.7661
EELEC = -246036.2569 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17007.1879 VIRIAL = 17864.2868 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.1570E-03
------------------------------------------------------------------------------
NSTEP = 57250 TIME(PS) = 447.250 TEMP(K) = 301.08 PRESS = -27.8
Etot = -150797.5637 EKtot = 39595.9113 EPtot = -190393.4749
BOND = 1458.7918 ANGLE = 3845.5554 DIHED = 5160.4538
1-4 NB = 1765.6990 1-4 EEL = 21030.4619 VDWAALS = 21907.3046
EELEC = -245561.7415 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16978.7305 VIRIAL = 17363.7809 VOLUME = 641826.0316
Density = 1.0203
Ewald error estimate: 0.3441E-04
------------------------------------------------------------------------------
wrapping first mol.: 31.37318034573794 44.36837579723964
76.84827492945524
NSTEP = 57500 TIME(PS) = 447.500 TEMP(K) = 300.63 PRESS = 22.0
Etot = -150797.0015 EKtot = 39535.8997 EPtot = -190332.9012
BOND = 1397.3130 ANGLE = 3891.1933 DIHED = 5158.8689
1-4 NB = 1769.5745 1-4 EEL = 20999.0444 VDWAALS = 21976.2671
EELEC = -245525.1624 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17091.5905 VIRIAL = 16786.2232 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.4115E-05
--------------------------- wrapping first mol.: 31.37318034573794 44.36837579723964
76.84827492945524
NSTEP = 57500 TIME(PS) = 447.500 TEMP(K) = 300.63 PRESS = 22.0
Etot = -150797.0015 EKtot = 39535.8997 EPtot = -190332.9012
BOND = 1397.3130 ANGLE = 3891.1933 DIHED = 5158.8689
1-4 NB = 1769.5745 1-4 EEL = 20999.0444 VDWAALS = 21976.2671
EELEC = -245525.1624 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17091.5905 VIRIAL = 16786.2232 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.4115E-05
-------------------------------check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034528417 44.36837579659805
76.84827492834398
wrapping first mol.: 31.37318034528417 44.36837579659805
76.84827492834398
NSTEP = 58000 TIME(PS) = 448.000 TEMP(K) = 299.78 PRESS = -72.4
Etot = -150797.8870 EKtot = 39425.1288 EPtot = -190223.0157
BOND = 1392.7282 ANGLE = 3892.9572 DIHED = 5197.9442
1-4 NB = 1769.2601 1-4 EEL = 21047.4626 VDWAALS = 22086.4242
EELEC = -245609.7923 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16963.4413 VIRIAL = 17966.4593 VOLUME check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034528417 44.36837579659805
76.84827492834398
wrapping first mol.: 31.37318034528417 44.36837579659805
76.84827492834398
NSTEP = 58000 TIME(PS) = 448.000 TEMP(K) = 299.78 PRESS = -72.4
Etot = -150797.8870 EKtot = 39425.1288 EPtot = -190223.0157
BOND = 1392.7282 ANGLE = 3892.9572 DIHED = 5197.9442
1-4 NB = 1769.2601 1-4 EEL = 21047.4626 VDWAALS = 22086.4242
EELEC = -245609.7923 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16963.4413 VIRIAL = 17966.4593 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.2214E-04
------------------------------- wrapping first mol.: 31.37318034587969 44.36837579744011
76.84827492980241
NSTEP = 58500 TIME(PS) = 448.500 TEMP(K) = 298.35 PRESS = 146.3
Etot = -150794.8709 EKtot = 39235.8977 EPtot = -190030.7686
BOND = 1342.2082 ANGLE = 3885.1313 DIHED = 5153.1091
1-4 NB = 1767.0142 1-4 EEL = 20997.0347 VDWAALS = 22306.9673
EELEC = -245482.2334 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16841.9503 VIRIAL = 14814.1513 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.1609E-03
--------------------------- wrapping first mol.: 31.37318034587969 44.36837579744011
76.84827492980241
NSTEP = 58500 TIME(PS) = 448.500 TEMP(K) = 298.35 PRESS = 146.3
Etot = -150794.8709 EKtot = 39235.8977 EPtot = -190030.7686
BOND = 1342.2082 ANGLE = 3885.1313 DIHED = 5153.1091
1-4 NB = 1767.0142 1-4 EEL = 20997.0347 VDWAALS = 22306.9673
EELEC = -245482.2334 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16841.9503 VIRIAL = 14814.1513 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.1609E-03
-------------------------------check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034511820 44.36837579636325
76.84827492793724
wrapping first mol.: 31.37318034511820 44.36837579636325
76.84827492793724
NSTEP = 59000 TIME(PS) = 449.000 TEMP(K) = 300.68 PRESS = -104.0
Etot = -150799.1622 EKtot = 39543.3427 EPtot = -190342.5050
BOND = 1363.4016 ANGLE = 3853.3962 DIHED = 5194.8915
1-4 NB = 1811.4880 1-4 EEL = 21031.5748 VDWAALS = 21841.5961
EELEC = -245438.8533 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17076.0300 VIRIAL = 18517.8227 VOLUME check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034511820 44.36837579636325
76.84827492793724
wrapping first mol.: 31.37318034511820 44.36837579636325
76.84827492793724
NSTEP = 59000 TIME(PS) = 449.000 TEMP(K) = 300.68 PRESS = -104.0
Etot = -150799.1622 EKtot = 39543.3427 EPtot = -190342.5050
BOND = 1363.4016 ANGLE = 3853.3962 DIHED = 5194.8915
1-4 NB = 1811.4880 1-4 EEL = 21031.5748 VDWAALS = 21841.5961
EELEC = -245438.8533 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17076.0300 VIRIAL = 18517.8227 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.9487E-04
------------------------------- wrapping first mol.: 31.37318034428168 44.36837579518043
76.84827492588852
NSTEP = 59500 TIME(PS) = 449.500 TEMP(K) = 300.74 PRESS = 100.7
Etot = -150795.7173 EKtot = 39551.0842 EPtot = -190346.8015
BOND = 1389.7015 ANGLE = 3821.1777 DIHED = 5148.4597
1-4 NB = 1759.3027 1-4 EEL = 20984.1662 VDWAALS = 22359.0118
EELEC = -245808.6210 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16882.6223 VIRIAL = 15487.0628 VOLUME = 641826.0314
Density = 1.0203
Ewald error estimate: 0.1397E-03
--------------------------- wrapping first mol.: 31.37318034428168 44.36837579518043
76.84827492588852
NSTEP = 59500 TIME(PS) = 449.500 TEMP(K) = 300.74 PRESS = 100.7
Etot = -150795.7173 EKtot = 39551.0842 EPtot = -190346.8015
BOND = 1389.7015 ANGLE = 3821.1777 DIHED = 5148.4597
1-4 NB = 1759.3027 1-4 EEL = 20984.1662 VDWAALS = 22359.0118
EELEC = -245808.6210 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16882.6223 VIRIAL = 15487.0628 VOLUME = 641826.0314
Density = 1.0203
Ewald error estimate: 0.1397E-03
-------------------------------check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034420999 44.36837579507927
76.84827492571316
wrapping first mol.: 31.37318034420999 44.36837579507927
76.84827492571316
NSTEP = 60000 TIME(PS) = 450.000 TEMP(K) = 301.51 PRESS = 50.0
Etot = -150795.0700 EKtot = 39651.6193 EPtot = -190446.6893
BOND = 1357.4031 ANGLE = 3866.0684 DIHED = 5117.9443
1-4 NB = 1771.8012 1-4 EEL = 21015.9544 VDWAALS = 22194.4452
EELEC = -245770.3059 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16964.1790 VIRIAL = 16271.6976 VOLUME = 641826.0314
Density = 1.0203
Ewald error estimate: 0.7600E-04
------------------------------------------------------------------------------
NSTEP = 60250 TIME(PS) = 450.250 TEMP(K) = 300.78 PRESS = -243.5
Etot = -150794.9568 EKtot = 39555.5868 EPtot = -190350.5436
BOND = 1384.6745 ANGLE = 3912.9893 DIHED = 5174.3172
1-4 NB = 1762.8282 1-4 EEL = 20927.7669 VDWAALS = 21986.8950
EELEC = -245500.0147 EHBOND = 4.4452
EELEC = -245770.3059 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16964.1790 VIRIAL = 16271.6976 VOLUME = 641826.0314
Density = 1.0203
Ewald error estimate: 0.7600E-04
------------------------------- wrapping first mol.: 31.37318034370413 44.36837579436384
76.84827492447404
NSTEP = 60500 TIME(PS) = 450.500 TEMP(K) = 301.07 PRESS = 124.5
Etot = -150795.4222 EKtot = 39594.3643 EPtot = -190389.7864
BOND = 1361.6106 ANGLE = 3877.8989 DIHED = 5189.3695
1-4 NB = 1751.4756 1-4 EEL = 20996.8000 VDWAALS = 22424.7266
EELEC = -245991.6678 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17048.3975 VIRIAL = 15323.7036 VOLUME = 641826.0314
Density = 1.0203
Ewald error estimate: 0.6033E-04
--------------------------- wrapping first mol.: 31.37318034370413 44.36837579436384
76.84827492447404
NSTEP = 60500 TIME(PS) = 450.500 TEMP(K) = 301.07 PRESS = 124.5
Etot = -150795.4222 EKtot = 39594.3643 EPtot = -190389.7864
BOND = 1361.6106 ANGLE = 3877.8989 DIHED = 5189.3695
1-4 NB = 1751.4756 1-4 EEL = 20996.8000 VDWAALS = 22424.7266
EELEC = -245991.6678 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17048.3975 VIRIAL = 15323.7036 VOLUME = 641826.0314
Density = 1.0203
Ewald error estimate: 0.6033E-04
-------------------------------check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034381791 44.36837579452472
76.84827492475272
wrapping first mol.: 31.37318034381791 44.36837579452472
76.84827492475272
NSTEP = 61000 TIME(PS) = 451.000 TEMP(K) = 301.50 PRESS = 32.5
Etot = -150796.7328 EKtot = 39650.2503 EPtot = -190446.9831
BOND = 1407.8372 ANGLE = 3830.7251 DIHED = 5189.9207
1-4 NB = 1739.8614 1-4 EEL = 20960.5117 VDWAALS = 22159.2843
EELEC = -245735.1234 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17009.1070 VIRIAL = 16559.3661 VOLUME check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034381791 44.36837579452472
76.84827492475272
wrapping first mol.: 31.37318034381791 44.36837579452472
76.84827492475272
NSTEP = 61000 TIME(PS) = 451.000 TEMP(K) = 301.50 PRESS = 32.5
Etot = -150796.7328 EKtot = 39650.2503 EPtot = -190446.9831
BOND = 1407.8372 ANGLE = 3830.7251 DIHED = 5189.9207
1-4 NB = 1739.8614 1-4 EEL = 20960.5117 VDWAALS = 22159.2843
EELEC = -245735.1234 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17009.1070 VIRIAL = 16559.3661 VOLUME = 641826.0314
Density = 1.0203
Ewald error estimate: 0.9751E-05
------------------------------- wrapping first mol.: 31.37318034281757 44.36837579310987
76.84827492230224
NSTEP = 61500 TIME(PS) = 451.500 TEMP(K) = 300.53 PRESS = -107.1
Etot = -150797.2339 EKtot = 39523.6038 EPtot = -190320.8378
BOND = 1364.4185 ANGLE = 3845.3424 DIHED = 5175.3232
1-4 NB = 1794.3636 1-4 EEL = 21000.1213 VDWAALS = 22160.5902
EELEC = -245660.9970 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16944.1783 VIRIAL = 18428.3211 VOLUME = 641826.0313
Density = 1.0203
Ewald error estimate: 0.3576E-04
--------------------------- wrapping first mol.: 31.37318034281757 44.36837579310987
76.84827492230224
NSTEP = 61500 TIME(PS) = 451.500 TEMP(K) = 300.53 PRESS = -107.1
Etot = -150797.2339 EKtot = 39523.6038 EPtot = -190320.8378
BOND = 1364.4185 ANGLE = 3845.3424 DIHED = 5175.3232
1-4 NB = 1794.3636 1-4 EEL = 21000.1213 VDWAALS = 22160.5902
EELEC = -245660.9970 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16944.1783 VIRIAL = 18428.3211 VOLUME = 641826.0313
Density = 1.0203
Ewald error estimate: 0.3576E-04
-------------------------------check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034383388 44.36837579454723
76.84827492479185
wrapping first mol.: 31.37318034383388 44.36837579454723
76.84827492479185
NSTEP = 62000 TIME(PS) = 452.000 TEMP(K) = 300.86 PRESS = -60.7
Etot = -150795.1899 EKtot = 39566.2070 EPtot = -190361.3969
BOND = 1342.3392 ANGLE = 3854.8404 DIHED = 5192.3037
1-4 NB = 1805.1969 1-4 EEL = 21048.7390 VDWAALS = 22050.0471
EELEC = -245654.8632 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16936.2395 VIRIAL = 17776.7979 VOLUME check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034383388 44.36837579454723
76.84827492479185
wrapping first mol.: 31.37318034383388 44.36837579454723
76.84827492479185
NSTEP = 62000 TIME(PS) = 452.000 TEMP(K) = 300.86 PRESS = -60.7
Etot = -150795.1899 EKtot = 39566.2070 EPtot = -190361.3969
BOND = 1342.3392 ANGLE = 3854.8404 DIHED = 5192.3037
1-4 NB = 1805.1969 1-4 EEL = 21048.7390 VDWAALS = 22050.0471
EELEC = -245654.8632 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16936.2395 VIRIAL = 17776.7979 VOLUME = 641826.0314
Density = 1.0203
Ewald error estimate: 0.6883E-04
------------------------------- wrapping first mol.: 31.37318034632130 44.36837579806500
76.84827493088464
NSTEP = 62500 TIME(PS) = 452.500 TEMP(K) = 302.09 PRESS = 49.1
Etot = -150797.3965 EKtot = 39728.8461 EPtot = -190526.2426
BOND = 1357.0413 ANGLE = 3867.1203 DIHED = 5198.0956
1-4 NB = 1776.8085 1-4 EEL = 21021.7857 VDWAALS = 22211.0463
EELEC = -245958.1402 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17125.9210 VIRIAL = 16445.2173 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.1718E-04
--------------------------- wrapping first mol.: 31.37318034632130 44.36837579806500
76.84827493088464
NSTEP = 62500 TIME(PS) = 452.500 TEMP(K) = 302.09 PRESS = 49.1
Etot = -150797.3965 EKtot = 39728.8461 EPtot = -190526.2426
BOND = 1357.0413 ANGLE = 3867.1203 DIHED = 5198.0956
1-4 NB = 1776.8085 1-4 EEL = 21021.7857 VDWAALS = 22211.0463
EELEC = -245958.1402 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17125.9210 VIRIAL = 16445.2173 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.1718E-04
-------------------------------check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034564277 44.36837579710537
76.84827492922260
wrapping first mol.: 31.37318034564277 44.36837579710537
76.84827492922260
NSTEP = 63000 TIME(PS) = 453.000 TEMP(K) = 301.57 PRESS = 119.2
Etot = -150795.9945 EKtot = 39660.0313 EPtot = -190456.0258
BOND = 1409.7180 ANGLE = 3821.5200 DIHED = 5174.3171
1-4 NB = 1796.9969 1-4 EEL = 20990.6714 VDWAALS = 22451.9886
EELEC = -246101.2378 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17028.1373 VIRIAL = 15376.6277 VOLUME check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034564277 44.36837579710537
76.84827492922260
wrapping first mol.: 31.37318034564277 44.36837579710537
76.84827492922260
NSTEP = 63000 TIME(PS) = 453.000 TEMP(K) = 301.57 PRESS = 119.2
Etot = -150795.9945 EKtot = 39660.0313 EPtot = -190456.0258
BOND = 1409.7180 ANGLE = 3821.5200 DIHED = 5174.3171
1-4 NB = 1796.9969 1-4 EEL = 20990.6714 VDWAALS = 22451.9886
EELEC = -246101.2378 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17028.1373 VIRIAL = 15376.6277 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.6110E-04
------------------------------- wrapping first mol.: 31.37318034681522 44.36837579876362
76.84827493209477
NSTEP = 63500 TIME(PS) = 453.500 TEMP(K) = 299.90 PRESS = -184.6
Etot = -150797.3532 EKtot = 39440.7025 EPtot = -190238.0556
BOND = 1392.1894 ANGLE = 3877.3021 DIHED = 5143.2849
1-4 NB = 1775.6610 1-4 EEL = 20906.7489 VDWAALS = 22076.1310
EELEC = -245409.3730 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16930.8562 VIRIAL = 19489.6908 VOLUME = 641826.0316
Density = 1.0203
Ewald error estimate: 0.8620E-04
--------------------------- wrapping first mol.: 31.37318034681522 44.36837579876362
76.84827493209477
NSTEP = 63500 TIME(PS) = 453.500 TEMP(K) = 299.90 PRESS = -184.6
Etot = -150797.3532 EKtot = 39440.7025 EPtot = -190238.0556
BOND = 1392.1894 ANGLE = 3877.3021 DIHED = 5143.2849
1-4 NB = 1775.6610 1-4 EEL = 20906.7489 VDWAALS = 22076.1310
EELEC = -245409.3730 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16930.8562 VIRIAL = 19489.6908 VOLUME = 641826.0316
Density = 1.0203
Ewald error estimate: 0.8620E-04
-------------------------------check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034672132 44.36837579863126
76.84827493186552
wrapping first mol.: 31.37318034672132 44.36837579863126
76.84827493186552
NSTEP = 64000 TIME(PS) = 454.000 TEMP(K) = 300.63 PRESS = 190.4
Etot = -150796.0835 EKtot = 39536.1694 EPtot = -190332.2529
BOND = 1473.4355 ANGLE = 3804.1242 DIHED = 5105.8472
1-4 NB = 1757.2099 1-4 EEL = 21006.1150 VDWAALS = 22157.1812
EELEC = -245636.1658 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16942.9240 VIRIAL = 14304.5626 VOLUME = 641826.0316
Density = 1.0203
Ewald error estimate: 0.6516E-04
------------------------------------------------------------------------------
NSTEP = 64250 TIME(PS) = 454.250 TEMP(K) = 300.83 PRESS = -49.3
Etot = -150794.3964 EKtot = 39562.1769 EPtot = -190356.5733
BOND = 1428.3207 ANGLE = 3841.2779 DIHED = 5163.5843
1-4 NB = 1756.5318 1-4 EEL = 20992.5812 VDWAALS = 22249.6402
EELEC = -245780 VDWAALS = 22157.1812
EELEC = -245636.1658 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16942.9240 VIRIAL = 14304.5626 VOLUME = 641826.0316
Density = 1.0203
Ewald error estimate: 0.6516E-04
------------------------------- wrapping first mol.: 31.37318034585446 44.36837579740511
76.84827492974198
NSTEP = 64500 TIME(PS) = 454.500 TEMP(K) = 299.70 PRESS = -251.7
Etot = -150796.6086 EKtot = 39414.3547 EPtot = -190210.9633
BOND = 1380.2188 ANGLE = 3776.6149 DIHED = 5184.8043
1-4 NB = 1815.3975 1-4 EEL = 20998.9955 VDWAALS = 21702.7260
EELEC = -245069.7202 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16891.6447 VIRIAL = 20379.3820 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.3440E-04
--------------------------- wrapping first mol.: 31.37318034585446 44.36837579740511
76.84827492974198
NSTEP = 64500 TIME(PS) = 454.500 TEMP(K) = 299.70 PRESS = -251.7
Etot = -150796.6086 EKtot = 39414.3547 EPtot = -190210.9633
BOND = 1380.2188 ANGLE = 3776.6149 DIHED = 5184.8043
1-4 NB = 1815.3975 1-4 EEL = 20998.9955 VDWAALS = 21702.7260
EELEC = -245069.7202 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16891.6447 VIRIAL = 20379.3820 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.3440E-04
-------------------------------check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034582250 44.36837579735987
76.84827492966355
wrapping first mol.: 31.37318034582250 44.36837579735987
76.84827492966355
NSTEP = 65000 TIME(PS) = 455.000 TEMP(K) = 300.92 PRESS = 287.9
Etot = -150795.0664 EKtot = 39574.0888 EPtot = -190369.1552
BOND = 1385.4449 ANGLE = 3866.8486 DIHED = 5177.0359
1-4 NB = 1783.4300 1-4 EEL = 21058.9496 VDWAALS = 22683.1467
EELEC = -246324.0109 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17018.8760 VIRIAL = 13029.7520 VOLUME check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034582250 44.36837579735987
76.84827492966355
wrapping first mol.: 31.37318034582250 44.36837579735987
76.84827492966355
NSTEP = 65000 TIME(PS) = 455.000 TEMP(K) = 300.92 PRESS = 287.9
Etot = -150795.0664 EKtot = 39574.0888 EPtot = -190369.1552
BOND = 1385.4449 ANGLE = 3866.8486 DIHED = 5177.0359
1-4 NB = 1783.4300 1-4 EEL = 21058.9496 VDWAALS = 22683.1467
EELEC = -246324.0109 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 17018.8760 VIRIAL = 13029.7520 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.5925E-04
------------------------------- wrapping first mol.: 31.37318034521070 44.36837579649468
76.84827492816498
NSTEP = 65500 TIME(PS) = 455.500 TEMP(K) = 300.38 PRESS = -179.1
Etot = -150795.8099 EKtot = 39503.9767 EPtot = -190299.7867
BOND = 1379.5958 ANGLE = 3834.1072 DIHED = 5154.7965
1-4 NB = 1787.7477 1-4 EEL = 21099.9047 VDWAALS = 22105.1785
EELEC = -245661.1170 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16820.1941 VIRIAL = 19301.6075 VOLUME = 641826.0315
Density = 1.0203
Ewald error est wrapping first mol.: 31.37318034521070 wrapping first mol.: 31.37318034521070 44.36837579649468
76.84827492816498
NSTEP = 65500 TIME(PS) = 455.500 TEMP(K) = 300.38 PRESS = -179.1
Etot = -150795.8099 EKtot = 39503.9767 EPtot = -190299.7867
BOND = 1379.5958 ANGLE = 3834.1072 DIHED = 5154.7965
1-4 NB = 1787.7477 1-4 EEL = 21099.9047 VDWAALS = 22105.1785
EELEC = -245661.1170 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16820.1941 VIRIAL = 19301.6075 VOLUME = 641826.0315
Density = 1.0203
Ewald error estimate: 0.1412E-03
-------------------------------check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034481875 44.36837579594026
76.84827492720476
wrapping first mol.: 31.37318034481875 44.36837579594026
76.84827492720476
NSTEP = 66000 TIME(PS) = 456.000 TEMP(K) = 300.16 PRESS = -24.5
Etot = -150796.4385 EKtot = 39474.6125 EPtot = -190271.0510
BOND = 1432.0953 ANGLE = 3864.7055 DIHED = 5160.2604
1-4 NB = 1768.5470 1-4 EEL = 20966.1725 VDWAALS = 22353.0841
EELEC = -245815.9158 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = check COM velocity, temp: 0.000000 0.check COM velocity, temp: 0.000000 0.00(Removed)
wrapping first mol.: 31.37318034481875 44.36837579594026
76.84827492720476
wrapping first mol.: 31.37318034481875 44.36837579594026
76.84827492720476
NSTEP = 66000 TIME(PS) = 456.000 TEMP(K) = 300.16 PRESS = -24.5
Etot = -150796.4385 EKtot = 39474.6125 EPtot = -190271.0510
BOND = 1432.0953 ANGLE = 3864.7055 DIHED = 5160.2604
1-4 NB = 1768.5470 1-4 EEL = 20966.1725 VDWAALS = 22353.0841
EELEC = -245815.9158 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 16938.9437 VIRIAL = 17277.7918 VOLUME = 641826.0314
Density = 1.0203
Ewald error estimate: 0.1148E-04
------------------------------- wrapping first mol.: 31.37318034643839 44.36837579823096
76.84827493117240
-----------------------------------------------------------------------
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Received on Sun Jun 29 2008 - 06:07:47 PDT
