Hi All,
I have a very big system 660 K. When I run the system, I got "Segmentation
Fault" error. I played with "min" script, changing "maxcyc, ntwx, ntwr".
the simulation would run for 30 steps and then stop. I reduce " maxcyc" to
28 and ntwr=9, and still not working this (below) the file.mdout for
minimization and "heat".
How can I solve this problem?
"Min" out put
=======================================
NFFT1 = 180 NFFT2 = 250 NFFT3 = 135
Cutoff= 9.000 Tol =0.100E-04
Ewald Coefficient = 0.30768
Interpolation order = 4
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
defa
----- READING GROUP 1; TITLE:
RESTRAIN ALL
GROUP 1 HAS HARMONIC CONSTRAINTS 5.00000
GRP 1 RES 1 TO 9999
Number of atoms in this group = 60028
----- END OF GROUP READ -----
| EXTRA_PTS, trim_bonds: num bonds BEFORE trim =494860 0
| EXTRA_PTS, trim_bonds: num bonds AFTER trim =494860 0
| EXTRA_PTS, trim_bonds: num bonds BEFORE trim =175551 0
| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 14430 0
| EXTRA_PTS, trim_theta: num angle BEFORE trim = 26427 0
| EXTRA_PTS, trim_theta: num angle AFTER trim = 26427 0
| EXTRA_PTS, trim_theta: num angle BEFORE trim = 20681 0
| EXTRA_PTS, trim_theta: num angle AFTER trim = 20681 0
| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 52213 0
| EXTRA_PTS, trim_phi: num diheds AFTER trim = 52213 0
| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 44220 0
| EXTRA_PTS, trim_phi: num diheds AFTER trim = 44220 0
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
default_name
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 161121
Sum of charges from parm topology file = ************
Assuming uniform neutralizing plasma
--------------------------------------------------------------------------------
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 = 0.3338E-14 at 2.509280
| CHECK d/dx switch(x): max rel err = 0.8261E-11 at 2.768360
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 222730264
| TOTAL SIZE OF NONBOND LIST = 222730264
NSTEP ENERGY RMS GMAX NAME NUMBER
1 9.6444E+06 1.9817E+02 2.3628E+05 N 14502
BOND = 11548100.3201 ANGLE = 6025.3459 DIHED =
16671.4002
VDWAALS = 260779.4630 EEL = -2201179.5517 HBOND =
0.0000
1-4 VDW = 7609.4364 1-4 EEL = 6393.5497 RESTRAINT =
0.0190
EAMBER = 9644399.9636
NSTEP ENERGY RMS GMAX NAME NUMBER
2 9.6430E+06 1.9815E+02 2.3627E+05 N 14502
BOND = 11546709.9753 ANGLE = 6025.0673 DIHED =
16671.3946
VDWAALS = 260778.8861 EEL = -2201192.6131 HBOND =
0.0000
1-4 VDW = 7609.4238 1-4 EEL = 6393.5684 RESTRAINT =
0.0191
EAMBER = 9642995.7025
NSTEP ENERGY RMS GMAX NAME NUMBER
3 9.6413E+06 1.9814E+02 2.3625E+05 N 14502
BOND = 11545041.6758 ANGLE = 6024.7344 DIHED =
16671.3880
VDWAALS = 260778.1953 EEL = -2201208.2872 HBOND =
0.0000
1-4 VDW = 7609.4088 1-4 EEL = 6393.5909 RESTRAINT =
0.0196
EAMBER = 9641310.7059
NSTEP ENERGY RMS GMAX NAME NUMBER
4 9.6393E+06 1.9812E+02 2.3623E+05 N 14502
BOND = 11543039.8813 ANGLE = 6024.3368 DIHED =
16671.3800
VDWAALS = 260777.3651 EEL = -2201227.2317 HBOND =
0.0000
1-4 VDW = 7609.3908 1-4 EEL = 6393.6178 RESTRAINT =
0.0207
EAMBER = 9639288.7401
NSTEP ENERGY RMS GMAX NAME NUMBER
5 9.6369E+06 1.9810E+02 2.3621E+05 N 14502
BOND = 11540637.9651 ANGLE = 6023.8626 DIHED =
16671.3705
VDWAALS = 260776.3691 EEL = -2201251.2933 HBOND =
0.0000
1-4 VDW = 7609.3695 1-4 EEL = 6393.6501 RESTRAINT =
0.0226
EAMBER = 9636861.2937
NSTEP ENERGY RMS GMAX NAME NUMBER
6 9.6340E+06 1.9807E+02 2.3618E+05 N 14502
BOND = 11537756.0075 ANGLE = 6023.2976 DIHED =
16671.3591
VDWAALS = 260775.1738 EEL = -2201278.4202 HBOND =
0.0000
1-4 VDW = 7609.3442 1-4 EEL = 6393.6889 RESTRAINT =
0.0259
EAMBER = 9633950.4510
NSTEP ENERGY RMS GMAX NAME NUMBER
7 9.6305E+06 1.9804E+02 2.3614E+05 N 14502
BOND = 11534298.1506 ANGLE = 6022.6255 DIHED =
16671.3456
VDWAALS = 260773.7412 EEL = -2201310.9399 HBOND =
0.0000
1-4 VDW = 7609.3143 1-4 EEL = 6393.7354 RESTRAINT =
0.0312
EAMBER = 9630457.9726
NSTEP ENERGY RMS GMAX NAME NUMBER
8 9.6263E+06 1.9801E+02 2.3610E+05 N 14502
BOND = 11530149.4310 ANGLE = 6021.8276 DIHED =
16671.3295
VDWAALS = 260772.0244 EEL = -2201349.0438 HBOND =
0.0000
1-4 VDW = 7609.2789 1-4 EEL = 6393.7913 RESTRAINT =
0.0397
EAMBER = 9626268.6388
NSTEP ENERGY RMS GMAX NAME NUMBER
9 9.6212E+06 1.9796E+02 2.3605E+05 N 14502
BOND = 11525171.9883 ANGLE = 6020.8825 DIHED =
16671.3103
VDWAALS = 260769.9655 EEL = -2201395.8656 HBOND =
0.0000
1-4 VDW = 7609.2373 1-4 EEL = 6393.8583 RESTRAINT =
0.0527
EAMBER = 9621241.3766
NSTEP ENERGY RMS GMAX NAME NUMBER
10 9.6152E+06 1.9791E+02 2.3598E+05 N 14502
BOND = 11519200.5271 ANGLE = 6019.7663 DIHED =
16671.2876
VDWAALS = 260767.4958 EEL = -2201452.1151 HBOND =
0.0000
1-4 VDW = 7609.1886 1-4 EEL = 6393.9388 RESTRAINT =
0.0726
EAMBER = 9615210.0890
NSTEP ENERGY RMS GMAX NAME NUMBER
11 9.6080E+06 1.9784E+02 2.3591E+05 N 14502
BOND = 11512036.8909 ANGLE = 6018.4529 DIHED =
16671.2608
VDWAALS = 260764.5366 EEL = -2201519.8225 HBOND =
0.0000
1-4 VDW = 7609.1318 1-4 EEL = 6394.0354 RESTRAINT =
0.1025
EAMBER = 9607974.4858
NSTEP ENERGY RMS GMAX NAME NUMBER
12 9.6080E+06 1.9784E+02 2.3591E+05 N 14502
BOND = 11512035.9009 ANGLE = 6018.4527 DIHED =
16671.2608
VDWAALS = 260764.5362 EEL = -2201519.8319 HBOND =
0.0000
1-4 VDW = 7609.1318 1-4 EEL = 6394.0354 RESTRAINT =
0.1025
EAMBER = 9607973.4858
NSTEP ENERGY RMS GMAX NAME NUMBER
13 3.7215E+06 2.2305E+02 1.6386E+05 N 14502
BOND = 5651048.8710 ANGLE = 7109.0970 DIHED =
16676.9768
VDWAALS = 297447.9050 EEL = -2267766.8539 HBOND =
0.0000
1-4 VDW = 7563.7912 1-4 EEL = 6254.3141 RESTRAINT =
3188.6567
EAMBER = 3718334.1013
NSTEP ENERGY RMS GMAX NAME NUMBER
14 8.7660E+07 1.5088E+06 1.1301E+09 O 459333
BOND = 2404567.1773 ANGLE = 7188.9953 DIHED =
16654.5595
VDWAALS = 87534001.9216 EEL = -2327261.6827 HBOND =
0.0000
1-4 VDW = 7527.1600 1-4 EEL = 6169.9266 RESTRAINT =
11300.9233
EAMBER = 87648848.0575
NSTEP ENERGY RMS GMAX NAME NUMBER
15 2.1600E+06 3.6809E+03 3.0215E+06 O 464113
BOND = 3797746.2236 ANGLE = 7177.1593 DIHED =
16667.2481
VDWAALS = 615481.1035 EEL = -2297424.3413 HBOND =
0.0000
1-4 VDW = 7545.3558 1-4 EEL = 6207.8195 RESTRAINT =
6623.8411
EAMBER = 2153400.5686
NSTEP ENERGY RMS GMAX NAME NUMBER
16 1.1135E+06 6.9981E+02 6.4014E+05 H 14503
BOND = 3043636.2491 ANGLE = 7187.3412 DIHED =
16661.2570
VDWAALS = 335870.7632 EEL = -2312411.6156 HBOND =
0.0000
1-4 VDW = 7536.2226 1-4 EEL = 6188.2348 RESTRAINT =
8807.1450
EAMBER = 1104668.4523
NSTEP ENERGY RMS GMAX NAME NUMBER
17 7.4014E+05 2.8513E+02 2.0639E+05 N 14502
BOND = 2709721.2215 ANGLE = 7189.0682 DIHED =
16658.0079
VDWAALS = 302734.6746 EEL = -2319891.1440 HBOND =
0.0000
1-4 VDW = 7531.6823 1-4 EEL = 6178.9512 RESTRAINT =
10015.2248
EAMBER = 730122.4617
NSTEP ENERGY RMS GMAX NAME NUMBER
18 -2.7852E+05 2.1933E+03 1.7515E+06 CA 14504
BOND = 1620256.1168 ANGLE = 7051.1694 DIHED =
16635.6168
VDWAALS = 496921.3519 EEL = -2478871.9490 HBOND =
0.0000
1-4 VDW = 8200.1272 1-4 EEL = 6033.9272 RESTRAINT =
45252.3289
EAMBER = -323773.6397
NSTEP ENERGY RMS GMAX NAME NUMBER
19 1.8754E+07 3.0706E+05 1.9968E+08 C5 895
BOND = 1025354.8560 ANGLE = 6955.8834 DIHED =
16621.2199
VDWAALS = 20066065.5276 EEL = -2398675.7787 HBOND =
0.0000
1-4 VDW = 7494.8779 1-4 EEL = 6105.4817 RESTRAINT =
24119.0555
EAMBER = 18729922.0678
NSTEP ENERGY RMS GMAX NAME NUMBER
20 -9.4332E+05 8.7161E+02 5.9617E+05 CA 14504
BOND = 1047650.1499 ANGLE = 6687.3231 DIHED =
16633.1870
VDWAALS = 377099.9185 EEL = -2438807.4022 HBOND =
0.0000
1-4 VDW = 7536.6792 1-4 EEL = 6069.8307 RESTRAINT =
33807.0117
EAMBER = -977130.3138
Maximum number of minimization cycles reached.
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
20 -9.4332E+05 8.7161E+02 5.9617E+05 CA 14504
BOND = 1047650.1499 ANGLE = 6687.3231 DIHED =
16633.1870
VDWAALS = 377099.9185 EEL = -2438807.4382 HBOND =
0.0000
1-4 VDW = 7536.6792 1-4 EEL = 6069.8307 RESTRAINT =
33807.0117
EAMBER = -977130.3498
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Read coords time 0.47 ( 0.31% of Total)
| Fast Water setup 0.01 ( 0.01% of Total)
| Build the list 56.33 (99.79% of List )
| Other 0.12 ( 0.21% of List )
| List time 56.45 (38.31% of Nonbo)
| Short_ene time 76.87 (98.71% of Direc)
| Other 1.00 ( 1.29% of Direc)
| Direct Ewald time 77.87 (85.66% of Ewald)
| Adjust Ewald time 0.49 ( 0.54% of Ewald)
| Fill Bspline coeffs 0.60 ( 4.95% of Recip)
| Fill charge grid 1.84 (15.13% of Recip)
| Scalar sum 1.81 (14.90% of Recip)
| Grad sum 3.35 (27.54% of Recip)
| FFT time 4.56 (37.49% of Recip)
| Recip Ewald time 12.16 (13.37% of Ewald)
| Virial junk 0.05 ( 0.06% of Ewald)
| Other 0.34 ( 0.37% of Ewald)
| Ewald time 90.91 (61.69% of Nonbo)
| Nonbond force 147.36 (99.55% of Force)
| Bond/Angle/Dihedral 0.63 ( 0.43% of Force)
| Other 0.04 ( 0.03% of Force)
| Force time 148.04 (100.0% of Runmd)
| Runmd Time 148.04 (96.43% of Total)
| Other 5.00 ( 3.26% of Total)
| Total time 153.52 (100.0% of ALL )
| Number of list builds : 10
| Highest rstack allocated: 30549614
| Highest istack allocated: 669588
| Job began at 16:24:23.812 on 08/14/2019
| Setup done at 16:24:28.018 on 08/14/2019
| Run done at 16:26:57.333 on 08/14/2019
| wallclock() was called 828 times
|3D-RISM memory allocation summary
|Type Maximum Current
|Integer 0.00000 GB 0.00000 GB
|Real 0.00000 GB 0.00000 GB
|Logical 0.00000 GB 0.00000 GB
|Character 0.00000 GB 0.00000 GB
|---------------------------------------
|Total 0.00000 GB 0.00000 GB
================================================
"heat" out put
================================================
-------------------------------------------------------
Amber 18 PMEMD 2018
-------------------------------------------------------
| PMEMD implementation of SANDER, Release 18
| Run on 08/14/2019 at 16:26:57
| Executable path:
/home/sparviz/cascades/Amber/amber18/bin/pmemd.cuda_SPFP
| Working directory: /home/sparviz/cascades/1KX5-KCl-iodFF
| Hostname: ca198
[-O]verwriting output
File Assignments:
| MDIN: heat.pme.mdin
| MDOUT: 1KX5-ED25A-iodFF-KCL.heat.mdout
| INPCRD: 1KX5-ED25A-iodFF-KCL.min.restrt
| PARM: 1KX5-ED25A-iodFF-KCL.top
| RESTRT: 1KX5-ED25A-iodFF-KCL.heat.restrt
| REFC: 1KX5-ED25A-iodFF-KCL.crd
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
| MDINFO: mdinfo
| MDFRC: mdfrc
Here is the input file:
NVT: Heat to 300K over 600ps, shake (ntc=2,ntf=2), langevin (ntt=3)
&cntrl
imin=0, ! MD, not mimimization
ig=-1, ! random seed based on date/time
nstlim=600000, ! n steps of MD
dt=0.002, ! time step (ps)
ntc=2, ! shake: constrain H bonds
ntf=2, ! shake: ignore H bond interactions
ntt=3, ! 3 = langevin dynamics
gamma_ln=1, ! collision frequency for langevin dynamics
tempi=0.0, ! initial temperature
temp0=300.0, ! reference temperature
ntp=0, ! no pressure scaling (const volume)
ntb=1, ! periodic boundary for const volume md
igb=0, ! pme
cut=9.0, ! cutoff for electrostatics
ntr=1, ! use restraints
ntx=1, ! input: formatted coord only
irest=0, ! input: not a restart
ntpr=500, ! output: print every n steps
ntwe=0, ! output: do not write energy and temperature file
ntwx=0, ! output: no trajectory
ntwprt=0, ! output: n atoms written to traj (0=all atoms)
ntwr=1000, ! output: restart file written every n steps
iwrap=0, ! output: do not wrap coord in restart/traj (for pme)
/
RESTRAIN ALL
1.0
RES 1 9999
END
END
Note: ig = -1. Setting random seed to 395413 based on wallclock time in
microseconds.
| irandom = 1, using AMBER's internal random number generator (default).
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 18.0.0
|
| 03/25/2018
|
| Implementation by:
| Ross C. Walker (SDSC)
| Scott Le Grand (nVIDIA)
|
| Version 18 performance extensions by:
| David Cerutti (Rutgers)
|
| Precision model in use:
| [SPFP] - Single Precision Forces, 64-bit Fixed Point
| Accumulation. (Default)
|
|--------------------------------------------------------
|----------------- CITATION INFORMATION -----------------
|
| When publishing work that utilized the CUDA version
| of AMBER, please cite the following in addition to
| the regular AMBER citations:
|
| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan
| Poole; Scott Le Grand; Ross C. Walker "Routine
| microsecond molecular dynamics simulations with
| AMBER - Part II: Particle Mesh Ewald", J. Chem.
| Theory Comput., 2013, 9 (9), pp3878-3888,
| DOI: 10.1021/ct400314y.
|
| - Andreas W. Goetz; Mark J. Williamson; Dong Xu;
| Duncan Poole; Scott Le Grand; Ross C. Walker
| "Routine microsecond molecular dynamics simulations
| with AMBER - Part I: Generalized Born", J. Chem.
| Theory Comput., 2012, 8 (5), pp1542-1555.
|
| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker
| "SPFP: Speed without compromise - a mixed precision
| model for GPU accelerated molecular dynamics
| simulations.", Comp. Phys. Comm., 2013, 184
| pp374-380, DOI: 10.1016/j.cpc.2012.09.022
|
|--------------------------------------------------------
|------------------- GPU DEVICE INFO --------------------
|
| CUDA_VISIBLE_DEVICES: 0
| CUDA Capable Devices Detected: 1
| CUDA Device ID in use: 0
| CUDA Device Name: Tesla V100-PCIE-16GB
| CUDA Device Global Mem Size: 16130 MB
| CUDA Device Num Multiprocessors: 80
| CUDA Device Core Freq: 1.38 GHz
|
|--------------------------------------------------------
| Conditional Compilation Defines Used:
| PUBFFT
| BINTRAJ
| CUDA
| EMIL
| Largest sphere to fit in unit cell has radius = 65.029
| New format PARM file being parsed.
| Version = 1.000 Date = 08/14/19 Time = 13:46:44
| Note: 1-4 EEL scale factors are being read from the topology file.
| Note: 1-4 VDW scale factors are being read from the topology file.
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
getting box info from netcdf restart file
NATOM = 669588 NTYPES = 20 NBONH = 494860 MBONA = 175551
NTHETH = 26427 MTHETA = 20681 NPHIH = 52213 MPHIA = 44220
NHPARM = 0 NPARM = 0 NNB = 1266828 NRES = 162389
NBONA = 175551 NTHETA = 20681 NPHIA = 44220 NUMBND = 64
NUMANG = 136 NPTRA = 64 NATYP = 37 NPHB = 1
IFBOX = 1 NMXRS = 33 IFCAP = 0 NEXTRA = 161121
NCOPY = 0
| Coordinate Index Table dimensions: 35 48 26
| Direct force subcell size = 5.1347 5.0878 5.0022
BOX TYPE: RECTILINEAR
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
default_name
General flags:
imin = 0, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 2, ntpr = 500, ntrx = 1, ntwr =
1000
iwrap = 0, ntwx = 0, ntwv = 0, ntwe =
0
ioutfm = 1, 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 = 9.00000, intdiel = 1.00000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
restraint_wt = 0.00000
Molecular dynamics:
nstlim = 600000, nscm = 0, nrespa = 1
t = 0.00000, dt = 0.00200, vlimit = -1.00000
Langevin dynamics temperature regulation:
ig = 395413
temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
| Intermolecular bonds treatment:
| no_intermolecular_bonds = 1
| Energy averages sample interval:
| ene_avg_sampling = 500
Extra-points options:
frameon = 1, chngmask= 1
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme =
1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 179.713 Box Y = 244.216 Box Z = 130.058
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 180 NFFT2 = 256 NFFT3 = 128
Cutoff= 9.000 Tol =0.100E-04
Ewald Coefficient = 0.30768
Interpolation order = 4
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
default_name
----- READING GROUP 1; TITLE:
RESTRAIN ALL
GROUP 1 HAS HARMONIC CONSTRAINTS 1.00000
GRP 1 RES 1 TO 9999
Number of atoms in this group = 60028
----- END OF GROUP READ -----
| EXTRA_PTS, trim_bonds: num bonds BEFORE trim =494860 0
| EXTRA_PTS, trim_bonds: num bonds AFTER trim =494860 0
| EXTRA_PTS, trim_bonds: num bonds BEFORE trim =175551 0
| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 14430 0
| EXTRA_PTS, trim_theta: num angle BEFORE trim = 26427 0
| EXTRA_PTS, trim_theta: num angle AFTER trim = 26427 0
| EXTRA_PTS, trim_theta: num angle BEFORE trim = 20681 0
| EXTRA_PTS, trim_theta: num angle AFTER trim = 20681 0
| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 52213 0
| EXTRA_PTS, trim_phi: num diheds AFTER trim = 52213 0
| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 44220 0
| EXTRA_PTS, trim_phi: num diheds AFTER trim = 44220 0
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
default_name
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 161121
Sum of charges from parm topology file = ************
Assuming uniform neutralizing plasma
| Dynamic Memory, Types Used:
| Reals 20530835
| Integers 36831804
| Nonbonded Pairs Initial Allocation: 152666064
| GPU memory information (estimate):
| KB of GPU memory in use: 0
| KB of CPU memory in use: 0
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS =
0.0
Etot = -1339961.0208 EKtot = 0.0000 EPtot =
-1339961.0208
BOND = 678099.2680 ANGLE = 6687.3231 DIHED =
16633.1883
1-4 NB = 7536.6783 1-4 EEL = 6069.8294 VDWAALS =
377099.3948
EELEC = -2438848.1051 EHBOND = 0.0000 RESTRAINT =
6761.4023
EAMBER (non-restraint) = -1346722.4232
------------------------------------------------------------------------------
========================================
--
Parviz Seifpanahi
Ph.D. Candidate
Department of Physics
Virginia Tech, Blacksburg, Va 24061
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Received on Wed Aug 14 2019 - 14:00:03 PDT
