[gmx-users] CPMD continue running although the job is finished

[Elena Formoso]

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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