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<DIV><FONT face=Arial size=2>It's my md.log:</FONT></DIV>
<DIV><FONT face=Arial size=2>Thanks very much.</FONT></DIV>
<DIV><FONT face=Arial size=2>-------------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2>There are 0 atoms for free energy
perturbation<BR>Input Parameters:<BR>
integrator =
steep<BR>
nsteps
= 100<BR>
ns_type
= Grid<BR>
nstlist
= 10<BR>
ndelta
= 2<BR>
bDomDecomp =
FALSE<BR>
decomp_dir =
0<BR>
nstcomm
= 1<BR>
nstlog
= 100<BR>
nstxout
= 100<BR>
nstvout
= 100<BR>
nstfout
= 0<BR>
nstenergy =
100<BR>
nstxtcout =
0<BR>
init_t
= 0<BR>
delta_t
= 0.002<BR>
xtcprec
= 1000<BR>
nkx
= 0<BR>
nky
= 0<BR>
nkz
= 0<BR>
pme_order =
4<BR>
ewald_rtol =
1e-05<BR> ewald_geometry =
0<BR> epsilon_surface =
0<BR> optimize_fft =
FALSE<BR>
ePBC
= xyz<BR>
bUncStart =
FALSE<BR>
bShakeSOR =
FALSE<BR>
etc
= No<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>
bSimAnn
= FALSE<BR> zero_temp_time =
0<BR>
rlist
= 1<BR>
coulombtype =
Cut-off<BR> rcoulomb_switch =
0<BR>
rcoulomb
= 1<BR>
vdwtype
= Cut-off<BR>
rvdw_switch =
0<BR>
rvdw
= 1<BR>
epsilon_r =
1<BR>
DispCorr
= No<BR>
fudgeQQ
= 1<BR>
free_energy =
no<BR>
init_lambda =
0<BR>
sc_alpha
= 0<BR>
sc_sigma
= 0.3<BR>
delta_lambda = 0<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>
em_stepsize =
0.01<BR>
em_tol
= 100<BR>
niter
= 20<BR>
fc_stepsize =
0<BR>
nstcgsteep =
1000<BR>
ConstAlg
= Lincs<BR>
shake_tol =
0.0001<BR>
lincs_order =
4<BR> lincs_warnangle =
30<BR>
bd_temp
= 300<BR>
bd_fric
= 0<BR>
ld_seed
= 1993<BR>
cos_accel =
0<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: 1197<BR>
ref_t:
0<BR>
tau_t:
0<BR>
acc:
0
0 0<BR>
nfreeze:
N
N N<BR>
energygrp_excl[ 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>CPU= 0,
lastcg= 399, targetcg= 200, myshift=
0<BR>nsb->shift = 1, nsb->bshift= 0<BR>Neighbor Search
Blocks<BR>nsb->nodeid:
0<BR>nsb->nnodes:
1<BR>nsb->cgtotal: 400<BR>nsb->natoms:
400<BR>nsb->shift:
1<BR>nsb->bshift: 0<BR>Nodeid
index homenr cgload workload<BR>
0 0
400 400
400</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Max number of bonds per atom is 3<BR>Table routines
are used for coulomb: FALSE<BR>Table routines are used for
vdw: FALSE<BR>Cut-off's: NS: 1
Coulomb: 1 LJ: 1<BR>Generated table with 500 data points for
COUL.<BR>Tabscale = 500 points/nm<BR>Generated table with 500 data points for
LJ6.<BR>Tabscale = 500 points/nm<BR>Generated table with 500 data points for
LJ12.<BR>Tabscale = 500 points/nm<BR>Going to determine what solvent types we
have.<BR>There are 1 molecules, 400 charge groups and 400 atoms<BR>There are 0
optimized solvent molecules on node 0<BR>There are 0 optimized water molecules
on node 0<BR>Initiating Steepest Descents<BR>Center of mass motion removal mode
is Linear<BR>We have the following groups for center of mass motion
removal:<BR> 0: rest, initial mass: 4804.41<BR>Started Steepest
Descents on node 0 Thu Aug 15 21:11:46 2002<BR>Removing pbc first time<BR>Done
rmpbc<BR>Steepest Descents:<BR>
Tolerance =
1.00000e+02<BR> Number of steps
= 100<BR>Grid: 40 x 40 x
100 cells<BR>
Step
Time
Lambda
Annealing<BR>
0
0.00000
0.00000 0.00000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2>
Step
Time
Lambda
Annealing<BR>
1
1.00000
0.00000 0.00000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2> Energies
(kJ/mol)<BR>
Morse
G96Angle LJ (SR) Coulomb
(SR) Potential<BR>
3.37389e+02 5.48309e+05
2.54048e+08 0.00000e+00
2.54597e+08<BR> Kinetic En. Total
Energy Temperature Pressure (bar)<BR>
0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2>
Step
Time
Lambda
Annealing<BR>
2
2.00000
0.00000 0.00000<BR>......</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2>
Step
Time
Lambda
Annealing<BR>
100
100.00000
0.00000 0.00000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2> Energies
(kJ/mol)<BR>
Morse
G96Angle LJ (SR) Coulomb
(SR) Potential<BR>
7.36535e+04 4.56517e+05
4.03326e+04 0.00000e+00
5.70503e+05<BR> Kinetic En. Total
Energy Temperature Pressure (bar)<BR>
0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2><BR>Steepest Descents did not converge in 100
steps<BR> Potential Energy = 5.70503e+05<BR>Maximum
force: 4.03849e+04</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2> M E G A - F L O P S A C C O U N T
I N G</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2> RF=Reaction-field Free=Free
Energy SC=Softcore<BR>
T=Tabulated
S=Solvent
W=Water WW=Water-Water</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2>
Computing: M-Number
M-Flop's %
Flop's<BR>
LJ 2.569059
79.640829 39.3<BR>
Innerloop-Iatom
0.040331 0.403310
0.2<BR>
NS-Pairs 4.776331
100.302951
49.5<BR> Reset In
Box 0.040400
0.363600
0.2<BR>
Shift-X 0.040400
0.242400
0.1<BR>
CG-CoM 0.040400
1.171600
0.6<BR>
Angles 0.106050
17.286150
8.5<BR> Morse
Potent. 0.056055
3.251190
1.6<BR>
Virial 0.002727
0.049086
0.0<BR>
Total
202.71112 100.0</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2>
NODE (s) Real (s)
(%)<BR> Time:
2.000 2.000 100.0<BR>Finished
mdrun on node 0 Thu Aug 15 21:11:48
2002<BR>-------------------------------</FONT></DIV></BODY></HTML>