Hello, I am running frequency calculation using nwchem on an assembled PC with Intel® Core™ i7-9700K CPU @ 3.60 GHz* 8 with 16 GiB ram.
the molecule contains 55 atoms (C24H25N5Cu)
the input section and error message is shown below.
INPUT
start
geometry
end
basis
end
dft
maxiter 500
xc b3lyp
mult 2
end
driver
maxiter 500
end
task dft freq
ERROR MESSAGE
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
center of mass
--------------
x = 0.03736792 y = 0.00214281 z = -0.01125545
moments of inertia (a.u.)
------------------
14987.926581576730 -0.000000000001 -0.000000000000
-0.000000000001 7001.090011573478 0.000000000003
-0.000000000000 0.000000000003 15653.474185772324
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -116.000000 -115.000000 233.000000
1 1 0 0 0.017252 0.090528 -0.073275 0.000000
1 0 1 0 0.476126 0.237888 0.238238 -0.000000
1 0 0 1 1.371489 0.459063 0.912427 0.000000
2 2 0 0 -88.426570 -1131.671265 -1130.113767 2173.358462
2 1 1 0 3.633202 -9.655245 -8.831565 22.120012
2 1 0 1 1.489977 -2.418286 -2.536087 6.444350
2 0 2 0 -49.514011 -3208.283176 -3206.626700 6365.395866
2 0 1 1 5.652639 -1.528321 -2.107876 9.288835
2 0 0 2 -93.902475 -957.540119 -956.892026 1820.529670
------------------------------------------------------------
EAF file 0: "./CuQ2_0m_a4_freq.aoints.0" size=2351431680 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 4726 41 0 179600 179600
data(b): 2.48e+09 2.15e+07 0.00e+00 9.42e+10
time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
rate(mb/s): 0.00e+00 0.00e+00
------------------------------------------------------------
Parallel integral file used 17944 records with 0 large values
hess_init: could not allocate g_rhs_xc 555
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current input line :
0:
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For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
hess_init: could not allocate g_rhs_xc 555
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------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
hess_init: could not allocate g_rhs_xc 555
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
------------------------------------------------------------------------
hess_init: could not allocate g_rhs_xc 555
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current input line :
140: task dft freq
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For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
One of my colleagues suggested a solution which is working for me. (the problem I was getting because the I was not using keyword to employ MPI correctly).
-find the directory where nwchem is compiled by typing
which nwchem
-note down the directory, e.g. /usr/bin/nwchem
- go to the directory where the job needs to be saved
-to run the job using MPI type the command with following structure mpiexec -np (no. of processors for running job) directory where nwchem is installed filename.nw > filename.out
eg
mpiexec -np 8 /usr/bin/nwchem filename.nw > filename.out
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