Hey One of the developers write to me. Everyone who is using that code is having the same problem. This is his answer:
"You are right 'CPMD sleeps' expecting further communication from Gromacs. This part was not taken care of in the current version. We are working on a newer version with Gromacs-4.5; we will fix that in the newer version. " On Thu, Apr 7, 2011 at 3:37 PM, Elena Formoso < elena.form...@phys.chem.ethz.ch> wrote: > Dear users, > > I am trying to use gromacs/CPMD. > > Gromacs-3.3.1_qmmm-1.3.2 > CPMD-3.13.2 > > 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 > > Does anyone know what can be the problem? > > 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 > > > > INTERFACE| FORCES WRITTEN TO FILE > ====== GROMACS reads <./qmoutput.out> and starts new step ======. > Writing final coordinates. > ^Mstep 0, remaining runtime: 0 s > > > M E G A - F L O P S A C C O U N T I N G > > RF=Reaction-Field FE=Free Energy SCFE=Soft-Core/Free Energy > T=Tabulated W3=SPC/TIP3p W4=TIP4p (single or pairs) > NF=No Forces > > Computing: M-Number M-Flops % of Flops > ----------------------------------------------------------------------- > LJ 0.298490 9.850170 0.2 > Coulomb 1.466383 39.592341 1.0 > Coulomb + LJ 65.918468 2504.901784 62.7 > Outer nonbonded loop 0.034642 0.346420 0.0 > 1,4 nonbonded interactions 0.030585 2.752650 0.1 > NS-Pairs 67.762261 1423.007481 35.6 > CG-CoM 0.011641 0.337589 0.0 > Bonds 0.011748 0.505164 0.0 > Angles 0.021194 3.454622 0.1 > Propers 0.002375 0.543875 0.0 > RB-Dihedrals 0.024229 5.984563 0.1 > Virial 0.011670 0.210060 0.0 > Update 0.011643 0.360933 0.0 > Calc-Ekin 0.023286 0.628722 0.0 > ----------------------------------------------------------------------- > Total 3992.476374 100.0 > ----------------------------------------------------------------------- > > NODE (s) Real (s) (%) > Time: 3.400 1136.000 0.3 > > gcq#120: "You Could Be a Shadow" (The Breeders) > > > RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 > > =============================================================== > INTERFACE| WAIT FOR CONTINUE-FILE ./QMCONTINUE > > mpirun: Forwarding signal 12 to job > **************************************************************** > * * > * CPMD RECEIVED THE SOFT EXIT REQUEST * > * THE COMMAND WAS ISSUED AT Wed Apr 6 20:14:15 2011 * > * * > > > [md.log] > Finished mdrun on node 0 Wed Apr 6 18:45:09 2011 > > > > > > Regards > > *********************************** > Elena Formoso > ETH Zürich and > Università della Svizzera Italiana, USI > > >
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