Dear Gromacs users
I am experiencing a problem with restarts in a REMD simulation with explicit
solvent in Gromacs 4.0.5. I am trying to continue a set of simulations that
finished after the maximum time in our cluster queue had been reached.
Therefore I just directly (i.e. without modifying my input file with
tpbconv) try continuing my run using
mpiexec "bindir"/mdrun_openmpi_intel -multi 32 -replex 5000 -v -s
tprfile.tpr -x xtcfile.xtc -o trrfile.trr -c grofile.gro -e enefile.ene -g
logfile.log -cpi cptfile.cpt -cpo cptfile.cpt -append
This has worked before in previous continuations of this REMD simulation, so
in principle the pbs script I am using should be fine. However, now I find
two types of error messages:
(1) Reading checkpoint file cptfile{i}.cpt generated: ***
#PME-nodes mismatch,
current program: -1
checkpoint file: 0
Gromacs binary or parallel settings not identical to previous run.
Continuation is exact, but is not guaranteed to be binary identical.
(2) Fatal error:
Truncation of file xtcfile${i}.xtc failed.
I have been browsing the lists and apparently the first problem is not very
important. However the second error, reached after loading the tpr and cpt
files, is fatal. I have thus checked what the problem was with my xtc files
by running gmxcheck on them and obtained messages like
# Atoms 6950
Precision 0.001 (nm)
Reading frame 90000 time 180000.016
Item #frames Timestep (ps)
Step 90878 2
Time 90878 2
Lambda 0
Coords 90878 2
Velocities 0
Forces 0
Box 90878 2
Nothing here tells me much about what can be going wrong. Also, I have
looked at the last frame of the simulation using vmd in case there were
missing atoms in my protein but it definitely looks like there is nothing
wrong. I have tried with the cpt and prev.cpt files in case there was
something wrong with the cpt file but still I got the fatal error.
Any hints on what it is that I am doing wrong?
Thanks
David
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