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://nwchemgit.github.io/index.php/NWChem_Documentation
Best Vladimir.
|