Hi all
I am using psi4 1.9.1 and trying to do f-sapt on a larger molecule. Hence why i am trying to use DFDirJ+CosX as it seems to be the most efficient for my cause. However, i am getting the following error:
/var/spool/slurmd/job57953372/slurm_script: line 14: 3746862 Segmentation fault (core dumped) psi4 -i fsapt.in -o fsapt.out -n 36
(the lineis inconsistent and varies, i have also had line 16or line 10)
This error also happens for much smaller systems, eg with the following input:
memory 30 GB
molecule mol {
0 1
H -44.15600 -12.30000 29.50200
C -43.54900 -13.18400 29.31600
H -44.12800 -13.91600 28.75500
H -43.24600 -13.61600 30.26900
C -42.33100 -12.79800 28.50900
O -42.29500 -11.70800 27.94000
N -41.34700 -13.69700 28.45600
H -41.46300 -14.52600 29.03200
C -40.04700 -13.50400 27.78200
H -40.02200 -12.50000 27.35700
C -38.88800 -13.58000 28.80900
H -37.96500 -13.36400 28.26800
C -39.04200 -12.48300 29.88000
H -39.86800 -12.71700 30.55200
H -38.12400 -12.39300 30.46200
H -39.23300 -11.52200 29.40100
C -38.73900 -14.98300 29.44200
H -39.60900 -15.19900 30.06000
H -38.68500 -15.73300 28.65400
C -37.48200 -15.13100 30.30800
H -37.56100 -14.51700 31.20400
H -37.36900 -16.17300 30.60900
H -36.60500 -14.83000 29.73600
C -39.82000 -14.46400 26.59300
O -38.76200 -14.42200 25.96200
N -40.81200 -15.28100 26.21600
H -41.67000 -15.24600 26.74800
C -40.73400 -16.22100 25.09500
H -39.94900 -15.92700 24.39400
H -40.51100 -17.22100 25.47000
H -41.68300 -16.24000 24.55700
--
0 1
C -37.78100 -18.98800 24.32900
C -37.71700 -17.74600 23.67100
C -37.90800 -17.67400 22.28200
C -38.15900 -18.84500 21.55200
C -38.21700 -20.08600 22.21000
C -38.02200 -20.17500 23.60300
N -38.09500 -21.43000 24.19600
C -37.79500 -21.92800 25.42900
N -37.16800 -21.26500 26.38400
C -37.08100 -22.25400 27.35900
C -37.67000 -23.53500 26.93400
N -38.09900 -23.22300 25.69600
O -37.74800 -24.61300 27.50500
C -36.47900 -22.10200 28.59500
C -35.76600 -20.93800 29.20900
C -35.91000 -19.61600 28.71400
C -35.18300 -18.59700 29.33400
C -34.35400 -18.83700 30.39200
C -34.18600 -20.11800 30.92100
C -34.90700 -21.17400 30.31900
O -35.16100 -17.28000 29.00200
C -34.17500 -16.64600 29.86700
O -33.76400 -17.68500 30.80300
H -37.64800 -19.00700 25.40500
H -37.52400 -16.83800 24.24100
H -37.86300 -16.71200 21.77400
H -38.30900 -18.79300 20.47400
H -38.40900 -20.98500 21.62800
H -38.39500 -22.16500 23.57000
H -36.48400 -22.99900 29.21500
H -36.55900 -19.37300 27.88100
H -33.52200 -20.29000 31.76300
H -34.78700 -22.18200 30.70800
H -34.61600 -15.79700 30.39900
H -33.31300 -16.32400 29.27100
H -38.49200 -23.90500 25.05600
symmetry c1
no_reorient
no_com
}
set {
basis 6-31G
scf_type DFDirJ+COSX
incfock TRUE
}
energy('fisapt0')
Any help to solve this issue would be greatly appreciated!
Kind regards
Charles-Alexandre