Dear users and developers,
I try to run nwchem version 6.8.1 on an IBM BGQ cluster. I compiled the program with the following script:
#/bin/bash
export NWCHEM_TOP=/home/i/ihamilto/ehlert/NWCHEM/omp/nwchem-6.8.1
export NWCHEM_TARGET=BGQ
export NWCHEM_MODULES="qm"
export ARMCI_NETWORK=MPI-TS
export USE_MPI=y
export USE_MPIF=y
export USE_OPENMP=y
export LARGE_FILES=TRUE
export MPI_INCLUDE=/bgsys/drivers/ppcfloor/comm/xl/include
ESSL="/opt/ibmmath/essl/5.1/lib64/libesslsmpbg.a"
export BLAS_SIZE=4
export USE_64TO32=y
LAPACK="/home/i/ihamilto/ehlert/NWCHEM/lapack-3.8.0/liblapack.a "
export BLASOPT="$LAPACK $ESSL -Wl,-zmuldefs -lxlsmp"
export DISABLE_GAMIRROR=y
The compilation runs without any issues (except for the ccsd_trpdrv_omp.F , where I adapted the XLF compiler options).
Hartree-Fock and CCSD(T) calculations are also running, however, when I try to save integrals and amplitudes, I run into problems. Here is my sample input file:
memory stack 1200 mb heap 500 mb global 2000 mb
geometry
H 1.0 1.0 0.0
H -1.0 1.0 0.0
symmetry c1
end
basis
* library def2-qzvpp
end
SCF
direct
end
TCE
ccsd(t)
2eorb
tilesize 16
END
set tce:save_integrals T T T T T
set tce:save_t T T T T
set tce:read_t T T T T
task tce energy
The last lines of the output look as follows:
Parallel file system coherency ......... OK
Saving 1-electron integrals now...
f1_restart_save filename: ./nwchem.f1_copy
f1_restart_save finished
Fock matrix recomputed
1-e file size = 4900
1-e file name = ./nwchem.f1
Cpu & wall time / sec 2.6 2.6
4-electron integrals stored in orbital form
v2 file size = 4556750
4-index algorithm nr. 1 is used
imaxsize = 30
imaxsize ichop = 0
v2int file size = 6592705
Cpu & wall time / sec 5.0 5.0
Saving 2-electron integrals now...
v2_restart_save filename: ./nwchem.v2_copy
hashn: addr 4 key 1
length 3
hashn: addr 4 key 2
hashn: addr 4 key 3
length 3
...
tce_hash_n: key not found 1
I already tried some 2emet/2eorb variations, however without any success. To me, it is absolutely not clear, where the problem is, especially because the one-electron integrals and amplitudes are written properly. So when I change the one line to:
set tce:save_integrals T F F F F
the program runs without an error (however it's not useful ^^).
I am very thankful for any hint, advice or solution.
Thanks in advance!
Christopher
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