Dear Edo,
I'm not using nwchem-6.1 since I cannot make the binary. Here are last few lines from my make.log
source='../ga-5-1/pario/elio/stat.c' object='pario/elio/stat.lo' libtool=yes \
DEPDIR=.deps depmode=aix /bin/sh ../ga-5-1/build-aux/depcomp \
/bin/sh ./libtool --tag=CC --mode=compill xlc -DHAVE_CONFIG_H -I. -I../ga-5-1 -I/usr/lpp/ppe.poe/include/thread -I/usr/lpp/ppe.poe/include -Ima -I../ga-5-1/ma -I../ga-5-1/LinAlg/lapack+blas -Iglobal/src -I../ga-5-1/global/src -I../ga-5-1/global/testing -I../ga-5-1/pario/dra -I../ga-5-1/pario/eaf -I../ga-5-1/pario/elio -I../ga-5-1/pario/sf -I../ga-5-1/armci/src/include -Iarmci/gaf2c -I../ga-5-1/armci/gaf2c -I../ga-5-1/armci/tcgmsg -c -o pario/elio/stat.lo ../ga-5-1/pario/elio/stat.c
libtool: compill : xlc -DHAVE_CONFIG_H -I. -I../ga-5-1 -I/usr/lpp/ppe.poe/include/thread -I/usr/lpp/ppe.poe/include -Ima -I../ga-5-1/ma -I../ga-5-1/LinAlg/lapack+blas -Iglobal/src -I../ga-5-1/global/src -I../ga-5-1/global/testing -I../ga-5-1/pario/dra -I../ga-5-1/pario/eaf -I../ga-5-1/pario/elio -I../ga-5-1/pario/sf -I../ga-5-1/armci/src/include -Iarmci/gaf2c -I../ga-5-1/armci/gaf2c -I../ga-5-1/armci/tcgmsg -c -M ../ga-5-1/pario/elio/stat.c -o pario/elio/stat.o
"../ga-5-1/pario/elio/stat.c", line 80.13: 1506-007 (S) "struct STATVFS" is undefined.
"../ga-5-1/pario/elio/stat.c", line 81.9: 1506-334 (S) Identifier bsize has already been defined on line 78 of "../ga-5-1/pario/elio/stat.c".
gmake[4]: *** [pario/elio/stat.lo] Error 1
gmake[3]: *** [all-recursive] Error 1
gmake[2]: *** [all] Error 2
gmake[1]: *** [build/.libs/libga.a] Error 1
gmake: *** [libraries] Error 1
But I think it should be addressed in a separate topic.
I followed your advice and recompiled rtdb in nwchem-6.0 without optmization. Now I can allocate up to 3400 mb,
allocating anything more results in an error:
argument 1 = RbYb_RSC_CCSDT_09.00.inp
MA error: MA_init: could not allocate 1835008208 bytes
------------------------------------------------------------------------
nwchem.F: ma_init failed (ga_uses_ma=F) 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0: memory total 3500 mb
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:nwchem.F: ma_init failed (ga_uses_ma=F):: 911
(rank:0 hostname:wcu02 pid:471870):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 0:: There is not enough memory available now.
ERROR: 0031-250 task 0: Terminated
I'm sure I didn't exceed the available memory limit since at the time of running the job there
was 200 GB available:
Total Memory = 252672 mb
Memory = 252672 mb
FreeRealMemory = 194432 mb
I would be grateful for any suggestions ?
Thanks, Lukasz
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