Hello Bert,
Sorry to ask you again, but I have tried as you suggested me, however the program runs to a certain point and then it fails--> attached files
Moreover what I noticed, was when I used
mpirun -np 2 ./nwchem file.nw > file.nwo & it runs and crashes later
but with
mpirun -np 1 ./nwchem file.nw > file.nwo & it crashes immediately
Compiling nwchem-6.1.1 with openmpi-1.6.1 and with the newest blas library intel-mkl runs fine.
It seems there is a problem with bq; without bq, the program finished correctly!
I'm not sure what goes wrong!
Greetings
Alfred
P.S.: input & output
.......................... input
echo
start benzene_nics2
title "benzene nics2"
geometry
symmetry C1
C 0.99 0.98 0.0
........
bqH 0.0 0.0 0.0
end
basis "ao basis" spherical
c library 6-31g*
h library 6-31g*
bqH library H 6-31g*
end
dft
xc b3lyp
end
property
shielding 1 13
end
task dft property
............ output
Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 21
nopen = 0
variables = 1617
# of vectors = 3
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 30
Integral file = ./benzene_nics2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 185 Max. records in file = 18347
No. of bits per label = 8 No. of bits per value = 64
#quartets = 7.491D+05 #integrals = 6.061D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 1 moved= 4 time= 0.0
SCF residual: 7.90565231570597703E-005
Iterative solution of linear equations
No. of variables 1617
No. of equations 3
Maximum subspace 30
Iterations 50
Convergence 1.0D-04
Start time 120.4
iter nsub residual time
---- ------ -------- ---------
1 3 5.56D-01 135.7
2 6 9.42D-03 150.5
3 9 8.53D-04 165.7
4 12 2.99D-05 181.9
Parallel integral file used 140 records with 0 large values
hnd_giaox: geom_tag_to_element failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
1:1:hnd_giaox: geom_tag_to_element failed:: 0
(rank:1 hostname:nidorix pid:6965):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
hnd_giaox: geom_tag_to_element failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
36: task dft property
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
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