Hello. In an attempt to do geometry optimization for a molecular crystal and using a simple script to screen possible ecutwfc values. Prior to relaxation.
For cygwin installation compiling using : ./configure ARCH=cygwin make all running pw.x in serial mode. get memory allocation errors for systems with larger ecutwfc values.. this did not occur for the same executables compiled on my linux redhat system (which has less memory and slower cores) the calcualtions will run but they take much longer. this means I cannot screen the values properly (or do a proper calculation) using the windows machine (this actually has more memory and more cores). I am not sure this helps but what I noticed is that the stack size limits were different : On cygwin $ ulimit -a core file size (blocks, -c) unlimited data seg size (kbytes, -d) unlimited file size (blocks, -f) unlimited open files (-n) 256 pipe size (512 bytes, -p) 8 stack size (kbytes, -s) 2034 cpu time (seconds, -t) unlimited max user processes (-u) 256 virtual memory (kbytes, -v) 2097152 On red hat % limit cputime unlimited filesize unlimited datasize unlimited stacksize 10240 kbytes coredumpsize 0 kbytes memoryuse unlimited vmemoryuse unlimited descriptors 1024 memorylocked 32 kbytes maxproc 36864 However it turns out on cygwin you cannot actually change the limits. Does anyone know a possible compiler option to allow the executables to properly access the memory resources or will I be forced to parallelize just because I am trying to use cygwin for the job ? Regards, Eric J. Chan Research Investigator Materials Science Drug Product Science & Technology Bristol-Myers Squibb R&D 1 Squibb Drive New Brunswick, NJ 08903 Tel: (732) 227-7132 Email: eric.chan at bms.com<mailto:eric.chan at bms.com> ________________________________ This message (including any attachments) may contain confidential, proprietary, privileged and/or private information. The information is intended to be for the use of the individual or entity designated above. If you are not the intended recipient of this message, please notify the sender immediately, and delete the message and any attachments. Any disclosure, reproduction, distribution or other use of this message or any attachments by an individual or entity other than the intended recipient is prohibited. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131107/ccad63c3/attachment.html
