Sorry for the late reply, I tested the input you provided and it results in the following error message:
[/code]
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Expectation value of S2:
--------------------------
<S2> = 20.0760 (Exact = 20.0000)
center of mass
--------------
x = -0.00121958 y = 0.00066495 z = 0.00000000
moments of inertia (a.u.)
------------------
47526.270544724408 40.461379525740 0.000000000000
40.461379525740 39191.347848665857 0.000000000000
0.000000000000 0.000000000000 41696.548163056184
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -176.000000 -168.000000 344.000000
1 1 0 0 0.147169 -2.096083 1.105096 1.138157
1 0 1 0 0.027464 0.145898 -0.050116 -0.068317
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -280.729033 -1705.654518 -1688.015021 3112.940505
2 1 1 0 0.873793 1.573177 6.920267 -7.619651
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -285.708611 -2484.369813 -2469.187327 4667.848528
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -284.451180 -2240.240963 -2244.585211 4200.374995
texas integral default override: limxmem = 32000000
texas integral default override: limxmem = 32000000
HESSIAN: the one electron contributions are done in 197.9s
texas integral default override: limxmem = 32000000
texas integral default override: limxmem = 32000000
texas integral default override: limxmem = 32000000
HESSIAN: 2-el 1st deriv. term done in 14454.3s
texas integral default override: limxmem = 32000000
HESSIAN: 2-el 2nd deriv. term done in 33663.5s
stpr_wrt_fd_from_sq: overwrite of existing file:./Sn14Gd_1SepFrequencies.hess
stpr_wrt_fd_dipole: overwrite of existing file
./Sn14Gd_1SepFrequencies.fd_ddipole
HESSIAN: the two electron contributions are done in 54094.7s
texas integral default override: limxmem = 32000000
texas integral default override: limxmem = 32000000
NWChem CPHF Module
------------------
texas integral default override: limxmem = 32000000
scftype = UHF
nalpha = 175
nbeta = 169
variables = 216702
# of vectors = 45
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 450
Grid integrated density: 344.000000224982
Requested integration accuracy: 0.10E-13
SCF residual: 0.115998573963724
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cphf_solve2:SCF residual greater than 1d-2 0
------------------------------------------------------------------------
cphf_solve2:SCF residual greater than 1d-2 0
cphf_solve2:SCF residual greater than 1d-2 0
cphf_solve2:SCF residual greater than 1d-2 0
cphf_solve2:SCF residual greater than 1d-2 0
------------------------------------------------------------------------
cphf_solve2:SCF residual greater than 1d-2 0
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cphf_solve2:SCF residual greater than 1d-2 0
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cphf_solve2:SCF residual greater than 1d-2 0
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current input line :
current input line :
current input line :
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current input line :
0:
0:
0:
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0:
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This error has not yet been assigned to a category
This error has not yet been assigned to a category
This error has not yet been assigned to a category
This error has not yet been assigned to a category
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
------------------------------------------------------------------------
For more information see the NWChem manual at
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
http://nwchemgit.github.io/index.php/NWChem_Documentation
http://nwchemgit.github.io/index.php/NWChem_Documentation
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
For further details see manual section:
No section for this category
For further details see manual section:
No section for this category
No section for this category
For further details see manual section:
No section for this category
current input line :
4:4:cphf_solve2:SCF residual greater than 1d-2:: -1
0:
6:6:cphf_solve2:SCF residual greater than 1d-2:: -1
5:5:cphf_solve2:SCF residual greater than 1d-2:: -1
(rank:4 hostname:node103 pid:1131):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
(rank:6 hostname:node103 pid:1133):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
(rank:5 hostname:node103 pid:1132):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
7:7:cphf_solve2:SCF residual greater than 1d-2:: -1
(rank:7 hostname:node103 pid:1134):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
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This error has not yet been assigned to a category
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current input line :
For more information see the NWChem manual at
0:
http://nwchemgit.github.io/index.php/NWChem_Documentation
------------------------------------------------------------------------
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------------------------------------------------------------------------
For further details see manual section:
This error has not yet been assigned to a category
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
No section for this category
http://nwchemgit.github.io/index.php/NWChem_Documentation
current input line :
For further details see manual section:
3:3:cphf_solve2:SCF residual greater than 1d-2:: -1
No section for this category
(rank:3 hostname:node103 pid:1129):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0:
------------------------------------------------------------------------
2:2:cphf_solve2:SCF residual greater than 1d-2:: -1
(rank:2 hostname:node103 pid:1130):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
1:1:cphf_solve2:SCF residual greater than 1d-2:: -1
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current input line :
145: task dft frequencies
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(rank:1 hostname:node103 pid:1128):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
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This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
0:0:cphf_solve2:SCF residual greater than 1d-2:: -1
(rank:0 hostname:node103 pid:1135):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
rank 4 in job 1 node103.cluster_41087 caused collective abort of all ranks
exit status of rank 4: killed by signal 9
[code]
The test HPC only has acess to NWChem 6.6 sofar, is it possible that the error message is related to that version?
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