<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content=text/html;charset=iso-8859-1 http-equiv=Content-Type>
<META name=GENERATOR content="MSHTML 8.00.6001.18812"></HEAD>
<BODY style="PADDING-LEFT: 10px; PADDING-RIGHT: 10px; PADDING-TOP: 15px"
id=MailContainerBody leftMargin=0 topMargin=0 CanvasTabStop="true"
name="Compose message area">
<DIV><FONT face=Calibri>Hi,</FONT></DIV>
<DIV><FONT face=Calibri></FONT> </DIV>
<DIV><FONT face=Calibri>I run a two-molecule system with mdrun_d in a water box
(~10000 water molecules.)</FONT></DIV>
<DIV><FONT face=Calibri>The program looks running properly (no errors nor
warnnings)</FONT></DIV>
<DIV><FONT face=Calibri>However the program seems stop outputting files (because
the output file size stop increases) after about 5min.</FONT></DIV>
<DIV><FONT face=Calibri>The mdrun_d interface looks normal without any errors,
the md.log contains only two saves:</FONT></DIV>
<DIV><FONT face=Calibri></FONT> </DIV>
<DIV><FONT face=Calibri><FONT face="Times New Roman">Any help/suggestions will
be greatly appreciated!</FONT></FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Calibri>Thank you!!</FONT></DIV>
<DIV><FONT face=Calibri>Stone Gao</FONT></DIV>
<DIV><FONT face=Calibri>**********************</FONT></DIV>
<DIV><FONT face=Calibri>Input Parameters:<BR>
integrator =
md<BR>
nsteps
= 40000<BR>
init_step =
0<BR>
ns_type
= Grid<BR>
nstlist
= 1<BR>
ndelta
= 2<BR>
nstcomm
= 1<BR>
comm_mode =
Linear<BR>
nstlog
= 100<BR>
nstxout
= 100<BR>
nstvout
= 100<BR>
nstfout
= 100<BR>
nstenergy =
100<BR>
nstxtcout =
100<BR>
init_t
= 0<BR>
delta_t
= 0.0005<BR>
xtcprec
= 1e+06<BR>
nkx
= 60<BR>
nky
= 60<BR>
nkz
= 90<BR>
pme_order =
4<BR>
ewald_rtol =
1e-05<BR> ewald_geometry =
0<BR> epsilon_surface =
0<BR> optimize_fft =
TRUE<BR>
ePBC
= xyz<BR> bPeriodicMols =
FALSE<BR> bContinuation =
FALSE<BR>
bShakeSOR =
FALSE<BR>
etc
= Nose-Hoover<BR>
epc
= No<BR>
epctype
= Isotropic<BR>
tau_p
= 1<BR> ref_p (3x3):<BR>
ref_p[ 0]={ 0.00000e+00, 0.00000e+00,
0.00000e+00}<BR> ref_p[ 1]={
0.00000e+00, 0.00000e+00,
0.00000e+00}<BR> ref_p[ 2]={
0.00000e+00, 0.00000e+00, 0.00000e+00}<BR> compress
(3x3):<BR> compress[ 0]={
0.00000e+00, 0.00000e+00,
0.00000e+00}<BR> compress[ 1]={
0.00000e+00, 0.00000e+00,
0.00000e+00}<BR> compress[ 2]={
0.00000e+00, 0.00000e+00, 0.00000e+00}<BR>
refcoord_scaling = No<BR> posres_com
(3):<BR> posres_com[0]=
0.00000e+00<BR> posres_com[1]=
0.00000e+00<BR> posres_com[2]=
0.00000e+00<BR> posres_comB (3):<BR>
posres_comB[0]= 0.00000e+00<BR> posres_comB[1]=
0.00000e+00<BR> posres_comB[2]=
0.00000e+00<BR>
andersen_seed = 815131<BR>
rlist
= 1<BR>
rtpi
= 0.05<BR>
coulombtype =
PME<BR> rcoulomb_switch =
0<BR>
rcoulomb
= 1<BR>
vdwtype
= Cut-off<BR>
rvdw_switch =
0<BR>
rvdw
= 1<BR>
epsilon_r =
1<BR>
epsilon_rf =
1<BR>
tabext
= 1<BR> implicit_solvent =
No<BR> gb_algorithm
= Still<BR> gb_epsilon_solvent = 80<BR>
nstgbradii =
1<BR>
rgbradii
= 2<BR>
gb_saltconc =
0<BR> gb_obc_alpha =
1<BR>
gb_obc_beta =
0.8<BR> gb_obc_gamma
= 4.85<BR> sa_surface_tension = 2.092<BR>
DispCorr
= No<BR>
free_energy =
no<BR>
init_lambda =
0<BR>
sc_alpha
= 0<BR>
sc_power
= 0<BR>
sc_sigma
= 0.3<BR>
delta_lambda = 0<BR>
nwall
= 0<BR>
wall_type =
9-3<BR> wall_atomtype[0] =
-1<BR> wall_atomtype[1] = -1<BR>
wall_density[0] = 0<BR>
wall_density[1] = 0<BR>
wall_ewald_zfac = 3<BR>
pull
= no<BR>
disre
= No<BR> disre_weighting =
Conservative<BR>
disre_mixed =
FALSE<BR>
dr_fc
= 1000<BR>
dr_tau
= 0<BR>
nstdisreout =
100<BR>
orires_fc =
0<BR>
orires_tau =
0<BR>
nstorireout =
100<BR>
dihre-fc
= 1000<BR>
em_stepsize =
0.01<BR>
em_tol
= 10<BR>
niter
= 20<BR>
fc_stepsize =
0<BR>
nstcgsteep =
1000<BR>
nbfgscorr =
10<BR>
ConstAlg
= Lincs<BR>
shake_tol =
0.0001<BR>
lincs_order =
4<BR> lincs_warnangle =
30<BR>
lincs_iter =
1<BR>
bd_fric
= 0<BR>
ld_seed
= 1993<BR>
cos_accel =
0<BR> deform (3x3):<BR>
deform[ 0]={ 0.00000e+00, 0.00000e+00,
0.00000e+00}<BR> deform[ 1]={
0.00000e+00, 0.00000e+00,
0.00000e+00}<BR> deform[ 2]={
0.00000e+00, 0.00000e+00, 0.00000e+00}<BR>
userint1
= 0<BR>
userint2
= 0<BR>
userint3
= 0<BR>
userint4
= 0<BR>
userreal1 =
0<BR>
userreal2 =
0<BR>
userreal3 =
0<BR>
userreal4 =
0<BR>grpopts:<BR> nrdf:
96048<BR> ref_t:
300<BR> tau_t:
0.5<BR>anneal:
No<BR>ann_npoints:
0<BR>
acc:
0
0 0<BR>
nfreeze:
N
N N<BR>
energygrp_flags[ 0]: 0<BR>
efield-x:<BR> n = 0<BR>
efield-xt:<BR> n = 0<BR>
efield-y:<BR> n = 0<BR>
efield-yt:<BR> n = 0<BR>
efield-z:<BR> n = 0<BR>
efield-zt:<BR> n = 0<BR>
bQMMM
= FALSE<BR> QMconstraints
= 0<BR>
QMMMscheme =
0<BR>
scalefactor =
1<BR>qm_opts:<BR>
ngQM
= 0<BR>Table routines are used for coulomb: TRUE<BR>Table routines are used for
vdw: FALSE<BR>Will do PME sum in reciprocal
space.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Calibri>++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE
++++<BR>U. Essman, L. Perela, M. L. Berkowitz, T. Darden, H. Lee and L. G.
Pedersen <BR>A smooth particle mesh Ewald method<BR>J. Chem. Phys. 103 (1995)
pp. 8577-8592<BR>-------- -------- --- Thank You --- --------
--------</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Calibri>Using a Gaussian width (1/beta) of 0.320163 nm for
Ewald<BR>Cut-off's: NS: 1 Coulomb: 1 LJ:
1<BR>System total charge: -20.000<BR>Generated table with 4000 data points for
Ewald.<BR>Tabscale = 2000 points/nm<BR>Generated table with 4000 data points for
LJ6.<BR>Tabscale = 2000 points/nm<BR>Generated table with 4000 data points for
LJ12.<BR>Tabscale = 2000 points/nm</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Calibri>Enabling SPC water optimization for 10139
molecules.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Calibri>Configuring nonbonded kernels...<BR>Testing ia32 SSE2
support... present.</FONT></DIV>
<DIV> </DIV><FONT face=Calibri>
<DIV><BR>Removing pbc first time<BR>Center of mass motion removal mode is
Linear<BR>We have the following groups for center of mass motion
removal:<BR> 0: rest<BR>There are: 32017 Atoms<BR>Max number of
connections per atom is 37<BR>Total number of connections is 102233<BR>Max
number of graph edges per atom is 4<BR>Total number of graph edges is
44156<BR>Initial temperature: 0 K</DIV>
<DIV> </DIV>
<DIV>Started mdrun on node 0 Tue Sep 1 15:25:43 2009</DIV>
<DIV> </DIV>
<DIV>
Step
Time
Lambda<BR>
0
0.00000 0.00000</DIV>
<DIV> </DIV>
<DIV>Grid: 9 x 9 x 14 cells<BR> Energies
(kJ/mol)<BR>
Bond
Morse
Angle G96Angle Proper
Dih.<BR> 3.35232e+05
3.27635e+01 7.09937e+02
1.73811e+01
2.47097e+03<BR> LJ (SR)
Coulomb (SR) Coul. recip.
Potential Kinetic En.<BR>
1.48669e+05 -4.50390e+05 -1.89304e+04
1.78117e+04 4.38796e+05<BR> Total Energy
Conserved En. Temperature Pressure (bar)<BR>
4.56608e+05 4.56608e+05
1.09892e+03 -5.74950e+04</DIV>
<DIV> </DIV>
<DIV>
Step
Time
Lambda<BR>
100
0.05000 0.00000</DIV>
<DIV> </DIV>
<DIV> Energies
(kJ/mol)<BR>
Bond
Morse
Angle G96Angle Proper
Dih.<BR> 3.38536e+05
1.06967e+03 2.21584e+04
4.26526e+01
3.13457e+03<BR> LJ (SR)
Coulomb (SR) Coul. recip.
Potential Kinetic En.<BR>
8.73487e+04 -5.64854e+05 -4.48577e+04
-1.57422e+05 3.56524e+05<BR> Total Energy
Conserved En. Temperature Pressure (bar)<BR>
1.99102e+05 7.60608e+05
8.92881e+02 7.56563e+04</DIV>
<DIV> </DIV>
<DIV></FONT> </DIV>
<DIV><FONT face=Calibri>**********************</FONT></DIV>
<DIV><FONT face=Calibri></FONT> </DIV></BODY></HTML>