CCSD 2emet 9 returns error

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Gets Around
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Posts 86
Hi NWCHEM developers.

I found an issue when using 2emet=9 in CCSD calculation.

It is reproduced in ubuntu 16.04 and NWCHEM from apt repo or compiled from source by standard procedure.

Input file
title "H2 CCSD/cc-pVDZ energy"

permanent_dir /var/tmp
scratch_dir /var/tmp

memory stack 100 mb heap 100 mb global 2000 mb

geometry
 symmetry C1
 H       0.0      0.0      0.6
 H       0.0      0.0     -0.6
end

scf
 direct
end

basis spherical
 H library cc-pVDZ
end

tce
 ccsd
 2eorb
 2emet 9
 freeze atomic
end

driver
 xyz
end

task tce energy


Tail of the output
 Global array virtual files algorithm will be used
 
 Parallel file system coherency ......... OK
 
 Fock matrix recomputed
 1-e file size   =              100
 1-e file name   = /var/tmp/H2.f1......
 Cpu & wall time / sec            0.0            0.0
 4-electron integrals stored in orbital form
 
 v2    file size   =             7462
 4-index algorithm nr.   9 is used
 imaxsize =       30
 imaxsize ichop =        0

 tce_mo2e_disk_2eorb: fast2e=9
 2_EL_BATCH AND COEFF MATRIX
 size_ic                20001
 size_icc                   90
 tile_dim                    9
 max_na                   10
 n_4a_files                    1
 n_3a1m_files                    1
 n_2a2m_files                    2
 n_1a3m_files                    2
 atpart                    1
 noa+nva                    2
 noa                    1
 nva                    1
 before sf_create
 n_4a_files                    1
 sizes:
size_4a_m(i)     1       10000
 -----------------
 after sf_create
 4A integrals cpu,wall    1.9999999999999990E-002   9.6671581268310547E-003
 STEP2 4index
 3A1M integrals cpu wall   0.0000000000000000        7.1525573730468750E-006
 STEP3 4index
 2A2M integrals cpu wall   0.0000000000000000        2.7894973754882812E-005
 STEP4 4index
 ------------------------------------------------------------------------
 zones put: sf problem21-b                   1
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :.
    33: task tce energy
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 An error occured while trying to read or write to disk space
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


Best Vladimir.
Edited On 8:20:41 AM PST - Mon, Dec 5th 2016 by Vladimir


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