Dear users,
I am trying to run the ATAT code on a stand alone machine having 24 processors. As such in the ezvasp.rc file I gave the location of my ab initio code (VASP) as follows :
set VASPCMD="/share/ompi184/bin/mpirun -np 24 /share/apps/VASP-5.3.5-29-05-2014/vasp.5.3/vasp"
However, when I mention 24 processors for mpirun, the code does not calculate CV score and in the structure directories I get the empty "error" file indicating something went wrong. Please note that the vasp jobs have run fine for these structures as can be verified from the respective OUTCAR files and new structures are also being generated continuously along with vasp jobs being launched for these structures, the only problem being that the "error" file is being created after each of these jobs are run and CV score is not being calculated. Also, I get the following message in the maps.log file :
"Not enough known energies to fit CE"
However, when I use 4 processors instead of 24 using the following line in the ezvasp.rc file, everything runs fine :
set VASPCMD="/share/ompi184/bin/mpirun -np 4 /share/apps/VASP-5.3.5-29-05-2014/vasp.5.3/vasp"
There are no error files in any structure directory and the CV score is also being calculated. However, increasing the number of processors to even 8 (anything greater than 4) causes the error to reappear.
Can someone kindly advise how to correctly increase the number of processors without the error taking place? Also, can someone tell me the nature of this error (what causes this and which file we should modify to stop it from occuring)?
Sincerely,
Atanu