Thanks a lot for your last suggestions. I check my
restarting simulations and they look fine, time and parameters are
according to the last snapshot. Besides, if i restart the simulation in
my desktop it runs without trouble.
After talking with the
admistrator of our cluster we think that the problem is related with my
ESPREsSo compilation. After removing the optimization flags, both
NPT and the restarting simulations run without problems, but they are
very slow.
I am trying different flags for the compilation, e.g,
/configure --with-myconfig=config-NoDPD.h CC=pathcc CFLAGS="-Wall -O3
-OPT:Ofast -fno-math-errno -TENV:simd_zmask=OFF -TENV:simd_imask=OFF
-TENV:simd_omask=OFF -I/opt/hpmpi/include
-I/opt/sharcnet/fftw/3.2.1/pathscale/include"
LDFLAGS="-L/opt/hpmpi/lib/linux_amd64 -lmpi
-L/opt/sharcnet/fftw/3.2.1/pathscale/lib"
but in my last trial I got the following messages: /communication.c:2169: warning: type-punning to incomplete type might break strict-aliasing rules /ghosts.c:423: warning: type-punning to incomplete type might break strict-aliasing rules /p3m-charges.c:846: warning: type-punning to incomplete type might break strict-aliasing rules /ewald.c:346: warning: type-punning to incomplete type might break strict-aliasing rules /fft.c:1308: warning: type-punning to incomplete type might break strict-aliasing rules
A similar warning appears in nsquare, layered, mmm2d, elc, maggs and rattle.