Dear All,
I've compiled NWChem-6.0 on an IBM machine and both serial and parallel versions work, except
the case when I specify memory to a value greater than 2 GB.
Here is the compilation and system info. The machine has 32 IBM power6 cores and 256 GB of memory.
$ uname -a
AIX wcu02 3264193612 3 5 00C28FA44C00
$ xlf -qversion
IBM XL Fortran Enterprise Edition for AIX, V11.1
Version: 11.01.0000.0008
$ xlc -qversion
IBM XL C/C++ Enterprise Edition for AIX, V9.0
Version: 09.00.0000.0007
I compiled the code with gmake 3.8 and setting the following variables
setenv NWCHEM_TOP /home/user/Source/nwchem-6.0
setenv NWCHEM_TARGET IBM
setenv LD_LIBRARY_PATH /usr/lpp/ppe.poe/lib
setenv INCLUDE /usr/include
setenv USE_MPI y
setenv LARGE_FILES TRUE
setenv MPI_LIB /usr/lpp/ppe.poe/lib
setenv MPI_INCLUDE "/usr/lpp/ppe.poe/include/thread -I/usr/lpp/ppe.poe/include"
setenv LIBMPI "-binitfini:poe_remote_main -lmpi_r -lvtd_r -lpthreads"
setenv NWCHEM_MODULES all
setenv HAS_BLAS TRUE
setenv BLASOPT "-lessl"
gmake nwchem_config
gmake >& make.log &
If needed I can also upload my make.log file.
Now when I try to run the program and increase the memory above 2 GB I get the following error
MA fatal error: MA_sizeof: invalid nelem: -1988100096
which is the only thing in the output file except the list of arguments used to run the job (in my case only the input file name).
Does anyone know what could be the source of the problem and how to solve it?
(recompile with other variables set/define additional variables when running?)
Thanks in advance,
Lukasz
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