Dear users,<br><br>I am trying to use gromacs/CPMD. <br><br>Gromacs-3.3.1_qmmm-1.3.2<br>CPMD-3.13.2<br><br>To test it, I am doing a 0 step md. The problem is that CPMD runs until the schedule time is finished. It is waiting to ./QMCONTINUE, which is never going to be, because gmx has finished<br>
<br>Does anyone know what can be the problem?<br><br>These are the last lines of output.mdrun and md.log. There you can see how CPMD exits at 20:14:15, while gmx has finished at 18:45<br><br><br><br> INTERFACE| FORCES WRITTEN TO FILE <br>
====== GROMACS reads <./qmoutput.out> and starts new step ======.<br>Writing final coordinates. <br>^Mstep 0, remaining runtime: 0 s <br> <br> <br>
M E G A - F L O P S A C C O U N T I N G<br> <br> RF=Reaction-Field FE=Free Energy SCFE=Soft-Core/Free Energy<br> T=Tabulated W3=SPC/TIP3p W4=TIP4p (single or pairs)<br> NF=No Forces<br> <br> Computing: M-Number M-Flops % of Flops<br>
-----------------------------------------------------------------------<br> LJ 0.298490 9.850170 0.2<br> Coulomb 1.466383 39.592341 1.0<br> Coulomb + LJ 65.918468 2504.901784 62.7<br>
Outer nonbonded loop 0.034642 0.346420 0.0<br> 1,4 nonbonded interactions 0.030585 2.752650 0.1<br> NS-Pairs 67.762261 1423.007481 35.6<br> CG-CoM 0.011641 0.337589 0.0<br>
Bonds 0.011748 0.505164 0.0<br> Angles 0.021194 3.454622 0.1<br> Propers 0.002375 0.543875 0.0<br> RB-Dihedrals 0.024229 5.984563 0.1<br>
Virial 0.011670 0.210060 0.0<br> Update 0.011643 0.360933 0.0<br> Calc-Ekin 0.023286 0.628722 0.0<br>-----------------------------------------------------------------------<br>
Total 3992.476374 100.0<br>-----------------------------------------------------------------------<br> <br> NODE (s) Real (s) (%) <br> Time: 3.400 1136.000 0.3<br>
<br>gcq#120: "You Could Be a Shadow" (The Breeders) <br> <br> <br> RESTART INFORMATION WRITTEN ON FILE ./RESTART.1<br> <br> ===============================================================<br>
INTERFACE| WAIT FOR CONTINUE-FILE ./QMCONTINUE <br><br>mpirun: Forwarding signal 12 to job<br> ****************************************************************<br> * *<br>
* CPMD RECEIVED THE SOFT EXIT REQUEST *<br> * THE COMMAND WAS ISSUED AT Wed Apr 6 20:14:15 2011 *<br> * *<br><br><br>[md.log]<br>
Finished mdrun on node 0 Wed Apr 6 18:45:09 2011<br><br><br><br><br><br>Regards<br><br clear="all">***********************************<br>Elena Formoso<br>ETH Zürich and<br>Università della Svizzera Italiana, USI<br><span style="font-size: 12pt; font-family: "Times New Roman","serif";" lang="EN-GB"><br>
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