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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