[Pw_forum] Operating system error: Cannot allocate memory

[Chan, Eric]

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>






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