MA fatal error: MA sizeof: invalid datatype: 343597384693

Clicked A Few Times

10:02:03 AM PST - Wed, Dec 10th 2014

I always get MA fatal error: MA_sizeof: invalid datatype: 343597384693 every time I try to run NWchem.
I installed the nwchem on my account of our supercomputer. Has any idea about what is going wrong with the compiling?

 argument  1 = oh3tr5.nw
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
MA fatal error: MA_sizeof: invalid datatype: 343597384693
mpiexec: Warning: tasks 0-11 exited with status 1.
ls -lat
ls -lat

this is the script I use to compile:

#!/bin/csh
set echo
set verbose

module list
setenv

# gnu make required
make -v

# set NWChem top location
setenv NWCHEM_TOP "$home/NWChem/Nwchem-6.5"
cd $NWCHEM_TOP/src

# protect source code
#chmod -R go-rwx *

# set optional environment variables
setenv LARGE_FILES TRUE
setenv USE_NOFSCHECK TRUE
# 48GB, 12 proc oakley; 3GB overhead; nwchem mem spec is per proc
#3.75*kB*kB*kB/8
setenv LIB_DEFINES " -DDFLT_TOT_MEM=503316480 "

# set platform
setenv NWCHEM_TARGET LINUX64
unsetenv NWCHEM_TARGET_CPU
#set ccompiler=''
#set fortrancompiler=ifort
set fortrancompiler=mpif90
$fortrancompiler -v
$fortrancompiler -V

# set MPI stuff
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv LIBMPI "$MPI_LIBS"
setenv MPI_LIB ""
setenv MPI_INCLUDE /usr/local/mvapich2/1.7-intel/include
setenv IB_INCLUDE /usr/include
setenv IB_LIB /usr/lib64
setenv ARMCI_NETWORK OPENIBc
setenv MSG_COMMS MPI

setenv NWCHEM_MODULES "all"

make realclean

cd $NWCHEM_TOP/src
make nwchem_config 
make FC=$fortrancompiler >& make.log


exit

Forum Vet

11:43:47 AM PST - Wed, Dec 10th 2014
Eenjoyzoo The NWChem makefile structure failed to detect the correct compiler options. Please use the following settings setenv FC ifort setenv MPI_INCLUDE /usr/local/mvapich2/1.7-intel/include setenv MPI_LIB /usr/local/mvapich2/1.7-intel/lib setenv LIBMPI "-lpmi -lmpichf90 -lmpich -lopa -lmpl -lpthread -lrdmacm -libverbs -libumad -ldl -lrt" setenv ARMCI_NETWORK OPENIB Then, use the following command to compile make FC=ifort

Clicked A Few Times

1:56:28 PM PST - Wed, Dec 10th 2014

Thanks for the reply. I rewrite the script but the compiling jump out with an error, also with bunch of warnings. Do you have any idea where going wrong?

So I use the script

#!/bin/csh

set echo
set verbose

setenv NWCHEM_TOP "$home/NWChem/Nwchem-6.5"
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES  all

setenv LARGE_FILES TRUE
setenv USE_NOFSCHECK TRUE

setenv LIB_DEFINES " -DDFLT_TOT_MEM=503316480 "

setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_LOC /usr/local/mvapich2/1.7-intel
setenv MPI_LIB /usr/local/mvapich2/1.7-intel/lib
setenv MPI_INCLUDE /usr/local/mvapich2/1.7-intel/include
setenv LIBMPI "-lpmi -lmpichf90 -lmpich -lopa -lmpl -lpthread -lrdmacm -libverbs -libumad -ldl -lrt"
setenv ARMCI_NETWORK OPENIB
setenv FC ifort

cd $NWCHEM_TOP/src
make nwchem_config 
make FC=ifort >& make.log

exit

And the make.log have bunch of warnings and a error

Making libraries in include
make[1]: warning: -jN forced in submake: disabling jobserver mode.
make[2]: warning: -jN forced in submake: disabling jobserver mode.
make[4]: warning: -jN forced in submake: disabling jobserver mode.
make[5]: warning: -jN forced in submake: disabling jobserver mode.
make[3]: warning: -jN forced in submake: disabling jobserver mode.

and then jump out compiling showing

ld: cannot find -lpmi
make: *** [all] Error 1

Clicked A Few Times

2:02:33 PM PST - Wed, Dec 10th 2014

for my system:

$ mpif90 -show
ifort -I/usr/local/mvapich2/1.7-intel/include -I/usr/local/mvapich2/1.7-intel/include -L/usr/local/mvapich2/1.7-intel/lib -lmpichf90 -lmpichf90 -lmpich -lopa -lmpl -lpthread -lhwloc -libverbs -libumad -ldl -lrt

Forum Vet

2:18:49 PM PST - Wed, Dec 10th 2014
Please set setenv LIBMPI "-lmpichf90 -lmpichf90 -lmpich -lopa -lmpl -lpthread -lhwloc -libverbs -libumad -ldl -lrt" Post the last 100 lines of the compilation if you still get an error

Clicked A Few Times

7:55:14 PM PST - Sat, Dec 13th 2014
Thank you for your help. It works! Great!

Forum >> NWChem's corner >> Compiling NWChem