Hello,
while attempting to run the ccsd(t) job attached below,
nwchem exits with error
2:ccsd_t:Received an Error in Communication
application called MPI_Abort(comm=0x84000002, 3) - process 2
nwchem (6.6) was running in parallel, called by command
mpirun -n 12 nwchem nwchem.nw
ccsd iteration converged correctly, and the output stopped at
---output---------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -2.026966306386194
CCSD total energy / hartree = -663.114251887695218
Singles contributions
Doubles contributions
CR-CCSD(T)
ccsd_t 3
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
---input-----------------------------------
echo
start
memory stack 500 mb heap 100 mb global 2000 mb
charge -1
geometry
C 1.1475 2.6138 0.0013
C 0.0399 3.5686 0.0008
C -1.2853 2.9557 -0.0025
C -1.4541 1.6018 -0.0044
C -0.3523 0.6769 -0.0031
C 0.9620 1.2612 -0.0006
C_3 -0.6503 -0.6957 -0.0026
C_2 0.1335 -1.8586 -0.0005
C_3 1.5571 -1.8614 -0.0001
C_1 -0.4774 -3.1789 0.0012
O_0 -1.8569 -3.1594 0.0003
O_2 0.1058 -4.2534 0.0033
N 2.7219 -1.8533 0.0001
O 0.2136 4.8036 0.0030
H 2.1520 3.0374 0.0032
H -2.1399 3.6327 -0.0036
H -2.4646 1.1863 -0.0071
H 1.8313 0.6080 -0.0005
H -1.7178 -0.9150 -0.0038
H_0 -2.0978 -4.1023 0.0019
end
basis spherical
H_0 library pc-1
O_2 library pc-1
O_0 library pc-1
C_1 library pc-1
C_2 library pc-1
C_3 library pc-1
N library pc-1
C library pc-1
H library pc-1
O library pc-1
end
scf
rohf
end
tce
freeze atomic
cr-ccsd(t)
tilesize 16
attilesize 16
- io sf
2eorb
2emet 15
end
task tce energy
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