From NWChem
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| 9:00:47 AM PDT - Wed, Mar 12th 2014 |
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Dear community and dear developers,
i have severe problems getting CC jobs running by using the TCE. I have created a minimal 4 hydrogen atom example that still doesn't work. Could you have a look at my in and outputs and give me a hint what I am missing ?
The computer is a 48 core shared memory machine ... so in principle the easiest option possible.
The non-TCE CCSD calculation works fine. Your help is greatly appreciated, as I need to run CC2 calculations for a quite big system.
best regards
Alex
title "test"
start test
memory stack 500 mb heap 100 mb global 600 mb
scratch_dir ./SCRATCHDIR
geometry print xyz
symmetry c1
H 4.18909 -0.161986 -0.00624883
H 2.00446507 -0.00532947 0.0000
H 9.18909 -0.161986 -0.00624883
H 8.00446507 -0.00532947 0.0000
end
basis spherical
* library def2-TZVPP file /programme/basis/NWCHEM-BASIS-LIB/def2-tzvpp
end
scf
singlet
rhf
thresh 1.e-8
maxiter 200
end
tce
ccsd
io fortran
end
task tce energy
and
tce
ccsd
io replicated
end
the error messages are for the former and latter cases
Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.
Backtrace for this error:
Backtrace for this error:
#0 #0 0x7F255C68B6F7
0x7FC36FCAB6F7
#1 #1 0x7FC36FCABCC4
#2 0x7F255C68BCC4
0x7FC36F1C544F
#2 0x7F255BBA544F
#0 0x7F0C20A936F7
#1 0x7F0C20A93CC4
#2 0x7F0C1FFAD44F
#0 0x7F49F3D236F7
#1 0x7F49F3D23CC4
#2 0x7F49F323D44F
#3 0x2AA0A11 in wnga_lock
#3 0x2AA0A11 in wnga_lock
#4 0x1537054 in createfile_
#4 0x1537054 in createfile_
#5 0x153D9CF in sf_test_
#5 0x153D9CF in sf_test_
#3 0x2AA0A11 in wnga_lock
#4 0x1537054 in createfile_
#5 0x153D9CF in sf_test_
#3 0x2AA0A11 in wnga_lock
#4 0x1537054 in createfile_
#5 0x153D9CF in sf_test_
#6 0x14E9BCE in tce_energy_ at tce_energy.F:759
and
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
0:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:Received an Error in Communication
2:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:Received an Error in Communication
application called MPI_Abort(comm=0x84000002, 7) - process 2
3:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:Received an Error in Communication
application called MPI_Abort(comm=0x84000002, 7) - process 3
application called MPI_Abort(comm=0x84000004, 7) - process 0
1:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:Received an Error in Communication
application called MPI_Abort(comm=0x84000002, 7) - process 1
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