On Thu, Nov 7, 2013 at 3:37 PM, Chan, Eric <Eric.Chan at bms.com> wrote: > 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.. that usually is an indication that you are running out of address space. is your cygwin environment 32-bit or 64-bit? probably 32bit, right? and then you are limited in your total address space. having more RAM doesn't help much. > 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). if you are like some adventure and giving debugging feedback, i have some precompiled installer packages for 32-bit and 64-bit windows with and without MPI. please contact me off-list, if you are interested to give it a shot and i'll send you the URL with the download and installation info. axel. > > > > 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 > > > > > > > > > > > > > ________________________________ > 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. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
