pnga create config:ga set data:wrong dimension specified
Clicked A Few Times
5:45:42 AM PST - Sat, Jan 25th 2014
Hello.

I'm doing a potential energy curve calculation of a triplet hydrogen dimer using tce module.
My calculation level is unrestricted coupled cluster with UHF references.
It is strange that it is unable to calculate when the distances of the dimer are closer than 7.45 angstrom.
My input file is like below:

Contents

==========================================
start 7.4_hydrogen_hydrogen
echo

geometry dimer noautoz noautosym units angstrom
    H                         0.00000000     0.00000000     0.00000000

    H                         0.00000000     0.00000000     7.40000000
END
geometry h1
    H                         0.00000000     0.00000000     0.00000000
END
geometry h2
    H                         0.00000000     0.00000000     7.40000000
END

memory stack 2000 mb heap 1000 mb global 10000 mb

charge 0

BASIS spherical
 H   library  def2-qzvpp
end

set geometry h1
SCF; sym off; adapt off; vectors input atomic output h1.movecs; uhf; doublet; end
task scf
set geometry h2
SCF; sym off; adapt off; vectors input atomic output h2.movecs; uhf; doublet; end
task scf
set geometry dimer
scf

TCE
 SCF

 CCSD(T)
END

TASK TCE ENERGY
===============================================

And here's the result with 4 cpu's:
===============================================
             iter       energy          gnorm     gmax       time

            ----- ------------------- --------- --------- --------

                1       -0.9999665952  1.06D-04  6.20D-05      0.2
1:1:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:1 hostname:node21 pid:26063):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
2:2:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:2 hostname:node21 pid:26064):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
3:3:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:3 hostname:node21 pid:26065):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0:0:pnga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:0 hostname:node21 pid:26062):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: No such file or directory
Last System Error Message from Task 1:: No such file or directory
Last System Error Message from Task 2:: No such file or directory
Last System Error Message from Task 3:: No such file or directory

MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.


mpirun has exited due to process rank 3 with PID 26065 on
node node21 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).

[node21:26061] 3 more processes have sent help message help-mpi-api.txt / mpi-abort
[node21:26061] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
===============================================

On the other hand, if I do not divide the dimer into fragments, all calculations until 12 angstrom are failed to calculate. How can I solve this problem?

Forum Vet
10:21:37 AM PST - Thu, Feb 6th 2014
Your run crashed because of a likely bug for small molecules in the scf module.
To circumvent this problem, you can generate the HF wavefunction for the dimer from the dft module as shown in the input file below


start 7.4_hydrogen_hydrogen
echo

geometry dimer noautoz noautosym units angstrom
    H                         0.00000000     0.00000000     0.00000000
    H                         0.00000000     0.00000000     7.40000000
END
geometry h1
    H                         0.00000000     0.00000000     0.00000000
END
geometry h2
    H                         0.00000000     0.00000000     7.40000000
END

memory stack 2000 mb heap 1000 mb global 10000 mb

charge 0

BASIS spherical
 H   library  def2-qzvpp
end

set geometry h1
dft; sym off; adapt off; vectors input atomic output h1.movecs; mult 2; xc hfexch; end
task dft
set geometry h2
dft; sym off; adapt off; vectors input atomic output h2.movecs; mult 2; xc hfexch; end
task dft

set geometry dimer

dft
vectors input fragment h1.movecs h2.movecs output frag.mos
mult 3
end
task dft

scf
vectors input frag.mos output frag.mos
triplet
end

TCE
 SCF
 CCSD(T)
END

TASK TCE ENERGY

Clicked A Few Times
8:19:04 PM PST - Sun, Feb 9th 2014
Thanks a lot


Forum >> NWChem's corner >> Running NWChem