Singularity in Pulay matrix. Error and Fock matrices removed.

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Clicked A Few Times
Threads 5
Posts 10
9:50:51 AM PST - Wed, Nov 19th 2014
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://www.nwchem-sw.org/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

Forum Vet
Threads 4
Posts 953
11:49:50 AM PST - Wed, Nov 19th 2014
Could you report the result of the following command

grep d= "output filename"

Where "output filename" needs to be replaced with the name of your output file.

Clicked A Few Times
Threads 5
Posts 10
6:12:03 PM PST - Thu, Nov 20th 2014
This forum doesnt like the hyphen so i only have a few lines of the out put using grep d= command. The hyphen(negative sign) is replaced by an underscore in my results. Hope this is sufficient.


Singularity in Pulay matrix. Error and Fock matrices removed.
 Singularity in Pulay matrix. Error and Fock matrices removed.

 Singularity in Pulay matrix. Error and Fock matrices removed.

 Singularity in Pulay matrix. Error and Fock matrices removed.

 Singularity in Pulay matrix. Error and Fock matrices removed.

 Singularity in Pulay matrix. Error and Fock matrices removed.

 Singularity in Pulay matrix. Error and Fock matrices removed.

 Singularity in Pulay matrix. Error and Fock matrices removed.

d= 0,ls=0.5,diis   230  _3262.1617259768  1.25D+03  4.75D_05  1.62D+09 13670.6

                                                    1.07D_05  1.57D+09

d= 0,ls=0.5,diis   231  _5329.8234964745 _2.07D+03  4.40D_05  4.01D+09 13728.2

                                                    4.38D_06  3.75D+09

d= 0,ls=0.5,diis   232  13863.7956885399  1.92D+04  4.23D_05  8.31D+10 13902.9

                                                    2.98D-06  7.44D+10

d= 0,ls=0.5,diis   233  16109.9576050395  2.25D+03  3.70D_05  1.13D+11 14171.3

                                                    4.15D_06  1.01D+11

                    6

>End of File



int2e_buf_read:asynch IO failed    10658

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

This error has not yet been assigned to a category

Clicked A Few Times
Threads 5
Posts 10
6:29:44 PM PST - Thu, Nov 20th 2014
d= 0,ls=0.5,diis 201 _4509.8670434860 _6.84D_07 6.20D_05 3.44D_07 11871.7
d= 0,ls=0.5,diis   202  _4509.8670442329 _7.47D_07  6.57D_05  3.61D_07 11927.8

d= 0,ls=0.5,diis   203  _4509.8670450270 _7.94D_07  3.86D_05  3.85D_07 11986.0

d= 0,ls=0.5,diis   204  _4509.8670454329 _4.06D_07  5.21D_05  3.33D_07 12043.2

d= 0,ls=0.5,diis   205  _4509.8670460400 _6.07D_07  7.74D_05  3.22D_07 12100.0

d= 0,ls=0.5,diis   206  _4509.8670469285 _8.88D_07  5.36D_05  3.59D_07 12157.3

d= 0,ls=0.5,diis   207  _4509.8670475714 _6.43D_07  5.23D_05  3.37D_07 12216.6

d= 0,ls=0.5,diis   208  _4509.8670482047 _6.33D_07  6.68D_05  3.30D_07 12273.3

d= 0,ls=0.5,diis   209  _4509.8670489706 _7.66D_07  8.70D_05  3.55D_07 12331.7

d= 0,ls=0.5,diis   210  _4509.8670498960 _9.25D_07  4.48D_05  4.47D_07 12388.1

d= 0,ls=0.5,diis   211  _4509.8670504564 _5.60D_07  5.34D_05  3.34D_07 12446.1

d= 0,ls=0.5,diis   212  _4509.8670510631 _6.07D_07  5.02D_05  3.18D_07 12503.3

d= 0,ls=0.5,diis   213  _4509.8670516306 _5.67D_07  7.41D_05  3.10D_07 12560.6

d= 0,ls=0.5,diis   214  _4509.8670524318 _8.01D_07  8.09D_05  3.49D_07 12618.3

d= 0,ls=0.5,diis   215  _4509.8670533071 _8.75D_07  1.10D_04  4.07D_07 12675.4

d= 0,ls=0.5,diis   216  _4509.8670543637 _1.06D_06  5.92D_05  6.09D_07 12732.6

d= 0,ls=0.5,diis   217  _4509.8670551537 _7.90D_07  3.86D_05  4.31D_07 12789.9

d= 0,ls=0.5,diis   218  _4509.8670556045 _4.51D_07  4.12D_05  3.18D_07 12846.2

d= 0,ls=0.5,diis   219  _4509.8670560303 _4.26D_07  5.91D_05  2.98D_07 12904.7

d= 0,ls=0.5,diis   220  _4509.8670566664 _6.36D_07  1.18D_04  3.02D_07 12961.8

d= 0,ls=0.5,diis   221  _4509.8670577672 _1.10D_06  8.25D_05  5.39D_07 13018.9

d= 0,ls=0.5,diis   222  _4509.8670586788 _9.12D_07  4.92D_05  5.09D_07 13077.0

d= 0,ls=0.5,diis   223  _4509.8670593006 _6.22D_07  4.26D_05  3.52D_07 13135.6

d= 0,ls=0.5,diis   224  _4509.8670597553 _4.55D_07  5.56D_05  3.03D_07 13193.3

d= 0,ls=0.5,diis   225  _4509.8670603457 _5.90D_07  7.51D_05  3.02D_07 13250.7

d= 0,ls=0.5,diis   226  _4509.8670611070 _7.61D_07  7.93D_05  3.41D_07 13307.8

d= 0,ls=0.5,diis   227  _4509.8670619200 _8.13D_07  1.08D_04  4.03D_07 13365.1

d= 0,ls=0.5,diis   228  _4509.8670629040 _9.84D_07  4.22D_05  6.08D_07 13423.2

d= 0,ls=0.5,diis   229  _4509.8670634363 _5.32D_07  3.39D_05  3.30D_07 13479.5

d= 0,ls=0.5,diis   230  _3262.1617259768  1.25D+03  4.75D_05  1.62D+09 13670.6

d= 0,ls=0.5,diis   231  _5329.8234964745 _2.07D+03  4.40D_05  4.01D+09 13728.2

d= 0,ls=0.5,diis   232  13863.7956885399  1.92D+04  4.23D_05  8.31D+10 13902.9

d= 0,ls=0.5,diis   233  16109.9576050395  2.25D+03  3.70D_05  1.13D+11 14171.3


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