Psi4 version: 1.7 release
Hello,
I am trying to test if Psi4 is able to calculate the reduction potential of ethylene carbonate using a PCM model (with a lithium-ion being included in the calculations). I have successfully done this in Gaussian in the past. The ultimate goal is to be able to calculate reduction potentials of different molecules for lithium-ion battery applications. I am doing those calculations on a HPC cluster.
I have done multiple tests and I always get the following error: ‘‘slurmstepd: error: Detected 1 oom-kill event(s) in StepId=314526.batch. Some of your processes may have been killed by the cgroup out-of-memory handler.’’
Note that I don’t get that error in the gas phase and I don’t get that error when I use a PCM model on ethylene carbonate only. I did try increasing memory without success so far.
I am wondering if the memory issue is caused by another underlying problem. I would appreciate any help.
Here is the input file:
# LiEC- b3lyp opt 3-21G
memory 20 GB
molecule LiEC {
-1 2
C 1.6230750 -0.5328500 -0.0904440
C 1.3287870 0.9524090 0.1494850
H 2.3620620 -0.9424150 0.5939820
H 1.9445140 -0.7124310 -1.1208370
H 1.5566730 1.2526410 1.1745900
H 1.8712660 1.6025010 -0.5380760
C -0.6212850 -0.2535250 -0.3170180
O -1.8186030 -0.4588300 0.0676720
O -0.0790880 1.0627070 -0.0684040
O 0.3705690 -1.1603930 0.1527410
--
1 1
Li -3.1873000 0.7515410 0.0932230
}
set basis 3-21G
set reference uhf
set pcm true
pcm = {
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = Explicit
Proberadius = 1.5
GREEN<INSIDE>
{
TYPE=VACUUM
}
GREEN<OUTSIDE>
{
TYPE=UNIFORMDIELECTRIC
eps=20
epsdyn=1.9
}
}
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = False
Area = 0.3
Mode = Implicit
}
}
optimize('b3lyp')
and the SLURM script:
#!/bin/bash
#SBATCH -J test # Job name
#SBATCH -n 32 # Number of total cores
#SBATCH -N 1 # Number of nodes
#SBATCH -A hidden
#SBATCH -p cpu
#SBATCH -t 2-00:00:00
#SBATCH --mem-per-cpu=3000 # Memory pool for all cores in MB
#SBATCH -e test_%j.err
#SBATCH -o test_%j.out # File to which STDOUT will be written %j is the job #
echo "Job started on `hostname` at `date`"
#source activate envname
psi4 -i LiEC.dat -o LiEC.out -n 32
echo " "
echo "Job Ended at `date`"