Greetings All:
I am trying to optimize a 23 atom copper cluster. My input is as follows:
title "Cu23 using pbe0 lanl2dz"
start Cu23
permanent_dir /student/chemistry/shenna/FINAL/CopperClusters/Cu23/M3/tmp
scratch_dir /student/chemistry/shenna/FINAL/CopperClusters/Cu23/M3/tmp
echo
geometry noautosym units angstrom
Cu 2.05922434 2.27212947 4.26968610
Cu -0.15610936 1.87951324 3.87794611
Cu 3.25532213 0.72300130 3.13142816
Cu 0.73596998 0.70872907 0.71518263
Cu 0.92608093 3.50282728 2.78756719
Cu 3.87947549 -0.62326825 1.40997458
Cu -0.53746634 2.17443808 1.66564138
Cu 1.33329764 1.48816292 2.50398688
Cu 0.15570774 -1.28303791 0.75142933
Cu 4.01646492 0.58536979 -0.46502937
Cu 1.41065711 2.81648399 0.73531031
Cu -0.19743963 2.03650469 -0.57745920
Cu 4.68484120 1.45774580 1.53679488
Cu 0.25605540 -0.08106042 -1.13011585
Cu -0.31572732 0.09027519 2.49984273
Cu 1.77910055 -0.64559878 2.12101225
Cu 3.52614850 2.69639406 0.08126806
Cu 3.03348352 2.80719552 2.29724399
Cu 1.95605333 1.40092837 -0.92966665
Cu 2.17778191 -0.68319887 -0.09543198
Cu -1.29084353 0.39893434 0.47985040
Cu 2.71545750 1.05945582 1.06533602
Cu 1.27943712 0.18317647 4.11623988
end
ecp
Cu library "LANL2DZ_ECP"
end
basis
Cu library "LANL2DZ_ECP"
end
driver
clear
maxiter 999
tight
xyz final-pbe0
end
dft
mult 2
xc pbe0
iterations 999
vectors output Cu23.movecs
end
task dft optimize
property
all
end
task dft property
task dft frequencies
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
I get this error after several hours of optimization. Can some one help me to understand my problem. Thanks in advanced.
Singularity in Pulay matrix. Error and Fock matrices removed.
int2e_buf_read:asynch IO failed 10658
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
=========================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 41472
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=========================================================================
[proxy:0:1@compute-0-12.local] HYD_pmcd_pmip_control_cmd_cb (./pm/pmiserv/pmip_cb.c:955): assert (!closed) failed
[proxy:0:1@compute-0-12.local] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status
[proxy:0:1@compute-0-12.local] main (./pm/pmiserv/pmip.c:226): demux engine error waiting for event
[mpiexec@hilbert.ncat.edu] HYDT_bscu_wait_for_completion (./tools/bootstrap/utils/bscu_wait.c:70): one of the processes terminated badly; aborting
[mpiexec@hilbert.ncat.edu] HYDT_bsci_wait_for_completion (./tools/bootstrap/src/bsci_wait.c:23): launcher returned error waiting for completion
[mpiexec@hilbert.ncat.edu] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:191): launcher returned error waiting for completion
[mpiexec@hilbert.ncat.edu] main (./ui/mpich/mpiexec.c:405): process manager error waiting for completion
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