Error in ccsd t after compiling

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Just Got Here
Threads 1
Posts 2
8:41:53 AM PST - Mon, Jan 2nd 2017
Hi,

I compiled nwchem6.6 on OpenSuse with MKL mpich and gcc/gfortran the following settings:
export NWCHEM_TOP=/programme/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all"
export NWCHEM_LONG_PATHS=Y
export USE_NOFSCHECK=Y
export FC=gfortran
export CC=gcc
export USE_MPI=y
export USE_MPIF=y
export LIBMPI="-lmpich -lfmpich -L/programme/mpich-3.2-intel64-bin/lib64"
export HAS_BLAS=yes
export MPI_LOC=/programme/mpich-3.2-intel64-bin
export MPI_LIB=/programme/mpich-3.2-intel64-bin/lib64
export MPI_INCLUDE=$MPI_LOC/include
export MKLROOT=/opt/intel/mkl/
export MKLLIB=/opt/intel/mkl/lib/intel64
export MKLINC=/opt/intel/mkl/include
export BLASOPT="-L$MKLLIB -lmkl_gf_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export LAPACK_LIB="-L$MKLLIB -lmkl_gf_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export BLAS_LIB="-L$MKLLIB -lmkl_gf_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"

but I get the following error when I try to do some ccsd(t) calculations:
ccsd_t: MA error dbl

I recompiled without the Intel-MKL but got the same result.
So I think it might be a problem with the compiler?
The version on the machine is:
gcc version 6.2.1 20160830 [gcc-6-branch revision 239856] (SUSE Linux)

Any idea how to fix the problem?

Thank You

Forum Vet
Threads 7
Posts 1336
7:08:44 PM PST - Wed, Jan 4th 2017
Insufficient memory
You need to increase the memory in the input file, e.g.

memory 2000 mb


http://www.nwchem-sw.org/index.php/Release66:Top-level#MEMORY

Just Got Here
Threads 1
Posts 2
4:35:17 AM PST - Thu, Jan 5th 2017
Thank you for you answer.
I was playing around with the memory and seemed to have made the amount too small, which resulted in this error.
My main problem (crashing of ccsd(t)) seems to be still there.
I compared it with a very small job which finished fine but also printing debug info did not give me any clue.

Here the crashed job
 CCSD(T)
 Using plain CCSD(T) code
 node  2 get_block request to file:      -998 size:      5009 offset:         0
 node  7 get_block request to file:      -998 size:      5009 offset:         0
 node  8 get_block request to file:      -998 size:      5009 offset:         0
 node 15 get_block request to file:      -998 size:      5009 offset:         0
 node  0 get_block request to file:      -998 size:      5009 offset:         0
 node  3 get_block request to file:      -998 size:      5009 offset:         0
 node  4 get_block request to file:      -998 size:      5009 offset:         0
 node  5 get_block request to file:      -998 size:      5009 offset:         0
 node  6 get_block request to file:      -998 size:      5009 offset:         0
 node 10 get_block request to file:      -998 size:      5009 offset:         0
 node 11 get_block request to file:      -998 size:      5009 offset:         0
 node 12 get_block request to file:      -998 size:      5009 offset:         0
 node 13 get_block request to file:      -998 size:      5009 offset:         0
 node 14 get_block request to file:      -998 size:      5009 offset:         0
 node  1 get_block request to file:      -998 size:      5009 offset:         0
 node  9 get_block request to file:      -998 size:      5009 offset:         0
             total no. of tasks          220
 total no. of tasks / no. procs           13
                         wl_min    112678587          22.0
                         wl_max    147197952          23.0
        thresh for no. of tasks          220
===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 18136 RUNNING AT node019
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions

and here the part of the job which ran fine
 CCSD(T)
 Using plain CCSD(T) code
 node  0 get_block request to file:      -998 size:       569 offset:         0
             total no. of tasks           20
 total no. of tasks / no. procs            1
                         wl_min      2515456          11.7
                         wl_max      3581577          12.4
        thresh for no. of tasks           20
 node  1 get_block request to file:      -994 size:         1 offset:         0
 node  1 get_block request to file:      -998 size:       569 offset:         0
 node  2 get_block request to file:      -993 size:       153 offset:       144
 node  2 get_block request to file:      -994 size:         1 offset:         0
 node  2 get_block request to file:      -998 size:       569 offset:         0
(.............job continues)


does anything unusual catch your eye?

Thank you
Edited On 4:36:58 AM PST - Thu, Jan 5th 2017 by MarcelB

Gets Around
Threads 3
Posts 73
3:13:50 PM PST - Sun, Jan 8th 2017
Can you post input file?


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