<html dir="ltr">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style id="owaParaStyle" type="text/css">P {margin-top:0;margin-bottom:0;}</style>
</head>
<body ocsi="0" fpstyle="1">
<div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 13px;">
<div style=""> Hi,<br>
<br>
The problem just like this, in md.log<br>
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\<br>
There are: 130889 Atoms<br>
splitting topology...<br>
Walking down the molecule graph to make constraint-blocks<br>
There are 43925 charge group borders and 43271 shake borders<br>
There are 43271 total borders<br>
Division over nodes in atoms:<br>
9348 9348 9348 9351 9348 9351 9348 9351 9348 9351<br>
9348 9351 9348 9350<br>
Walking down the molecule graph to make constraint-blocks<br>
CPU= 0, lastcg= 3245, targetcg=25208, myshift= 8<br>
CPU= 1, lastcg= 6361, targetcg=28324, myshift= 8<br>
CPU= 2, lastcg= 9477, targetcg=31440, myshift= 8<br>
CPU= 3, lastcg=12594, targetcg=34557, myshift= 8<br>
CPU= 4, lastcg=15710, targetcg=37673, myshift= 8<br>
CPU= 5, lastcg=18827, targetcg=40790, myshift= 8<br>
CPU= 6, lastcg=21943, targetcg=43906, myshift= 7<br>
CPU= 7, lastcg=25060, targetcg= 3098, myshift= 7<br>
CPU= 8, lastcg=28176, targetcg= 6214, myshift= 7<br>
CPU= 9, lastcg=31293, targetcg= 9331, myshift= 7<br>
CPU= 10, lastcg=34409, targetcg=12447, myshift= 7<br>
CPU= 11, lastcg=37526, targetcg=15564, myshift= 7<br>
CPU= 12, lastcg=40642, targetcg=18680, myshift= 7<br>
CPU= 13, lastcg=43924, targetcg=21962, myshift= 8<br>
pd->shift = 8, pd->bshift= 0<br>
Division of bonded forces over processors<br>
CPU 0 1 2 3 4 5 6 7 8 9 10 <br>
11 12 13<br>
G96ANGLES 2376 0 0 0 0 0 0 0 0 0 0 <br>
0 0 0<br>
PDIHS 774 0 0 0 0 0 0 0 0 0 0 <br>
0 0 0<br>
IDIHS 852 0 0 0 0 0 0 0 0 0 0 <br>
0 0 0<br>
LJ14 2436 0 0 0 0 0 0 0 0 0 0 <br>
0 0 0<br>
CONSTR 1614 0 0 0 0 0 0 0 0 0 0 <br>
0 0 0<br>
SETTLE 2586 3116 3116 3117 3116 3117 3116 3117 3116 3117 3116 <br>
3117 3116 3034<br>
Workload division<br>
nnodes: 14<br>
pd->shift: 8<br>
pd->bshift: 0<br>
Nodeid atom0 #atom cg0 #cg<br>
0 0 9348 0 3246<br>
1 9348 9348 3246 3116<br>
2 18696 9348 6362 3116<br>
3 28044 9351 9478 3117<br>
4 37395 9348 12595 3116<br>
5 46743 9351 15711 3117<br>
6 56094 9348 18828 3116<br>
7 65442 9351 21944 3117<br>
8 74793 9348 25061 3116<br>
9 84141 9351 28177 3117<br>
10 93492 9348 31294 3116<br>
11 102840 9351 34410 3117<br>
12 112191 9348 37527 3116<br>
13 121539 9350 40643 3282<br>
<br>
Max number of connections per atom is 27<br>
Total number of connections is 32076<br>
Max number of graph edges per atom is 4<br>
Total number of graph edges is 13572<br>
Initial temperature: 303.113 K<br>
<br>
Started mdrun on node 0 Fri Aug 13 14:38:46 2010<br>
<br>
Step Time Lambda<br>
0 0.00000 0.00000<br>
<br>
Grid: 10 x 45 x 10 cells<br>
Energies (kJ/mol)<br>
G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14<br>
2.96784e+03 1.16372e+03 9.89996e+02 -1.07478e+01 2.63019e+04<br>
LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) RF excl.<br>
3.11913e+05 -8.40005e+03 -2.19295e+06 -1.39523e+04 -3.36479e+04<br>
Potential Kinetic En. Total Energy Temperature Pressure (bar)<br>
-1.90563e+06 3.31599e+05 -1.57403e+06 3.04444e+02 1.07070e+01<br>
Cons. rmsd ()<br>
2.63140e-05<br>
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\<br>
<br>
Nothing more at the end,<br>
I changed the 16 cores to 14 cores, still has the same problem. And when I checked the status, it showed me it's finished.
<br>
<br>
Thanks for any advice,<br>
<br>
lina<br>
<br>
<br>
</div>
</div>
</body>
</html>