From NWChem
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| 10:02:03 AM PST - Wed, Dec 10th 2014 |
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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
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Edited On 10:06:28 AM PST - Wed, Dec 10th 2014 by Eenjoyzoo
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
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Posts 855
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| 11:43:47 AM PST - Wed, Dec 10th 2014 |
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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
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| 1:56:28 PM PST - Wed, Dec 10th 2014 |
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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
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Edited On 2:05:51 PM PST - Wed, Dec 10th 2014 by Eenjoyzoo
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| 2:02:33 PM PST - Wed, Dec 10th 2014 |
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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
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 2:18:49 PM PST - Wed, Dec 10th 2014 |
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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
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| 7:55:14 PM PST - Sat, Dec 13th 2014 |
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Thank you for your help.
It works! Great!
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