Dear users,
The torsiondriver software works properly with basis 6-31g_d_ and b3lyp but it crashes when I used basis dzvp and b3lyp-d3bj method. The error I get while using dzvp/b3lyp-d3bj is below. How can I fix the issue?
My input files are also below and I installed the latest versions of both torsiondrive and psi4 with conda.
Running command:
torsiondrive-launch input.dat dihedrals.txt -v
Error:
/home/qasim/anaconda3/bin/torsiondrive-launch input.dat dihedrals.txt -v
Master process started!
1 initial tasks pushed to opt_queue
Restoring from opt_tmp
Successfully loaded 3 cached results
Scan Status at 0 s
First energy for grid_id (180,) = -115.7144367427
Scan Status at 0 s
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First energy for grid_id (165,) = -115.7141116987
First energy for grid_id (-165,) = -115.7141116985
Scan Status at 0 s
o + - - - - - - - - - - - - - - - - - - - + o +
Launching new job at opt_tmp/gid_+150/2
Traceback (most recent call last):
File “/home/qasim/anaconda3/bin/torsiondrive-launch”, line 10, in
sys.exit(main())
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/launch.py”, line 173, in main
scanner.master()
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/dihedral_scanner.py”, line 360, in master
self.launch_opt_jobs()
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/dihedral_scanner.py”, line 588, in launch_opt_jobs
job_path = self.launch_constrained_opt(m, to_grid_id)
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/dihedral_scanner.py”, line 607, in launch_constrained_opt
self.engine.launch_optimize(new_job_path)
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/qm_engine.py”, line 79, in launch_optimize
self.optimize_geomeTRIC()
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/qm_engine.py”, line 301, in optimize_geomeTRIC
self.run(cmd, input_files=[‘input.dat’, ‘constraints.txt’], output_files=[‘tdrive.log’, ‘tdrive.xyz’, ‘qdata.txt’])
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/qm_engine.py”, line 104, in run
subprocess.run(cmd, shell=True, check=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE)
File “/home/qasim/anaconda3/lib/python3.7/subprocess.py”, line 487, in run
output=stdout, stderr=stderr)
subprocess.CalledProcessError: Command ‘geometric-optimize --prefix tdrive --qccnv --reset --epsilon 0.0 --enforce 0.1 --qdata --psi4 input.dat constraints.txt’ returned non-zero exit status 51.
input.dat:
memory 8 GB
molecule {
0 1
C 0.280 0.770 0.720
O -0.310 2.000 0.360
H -0.070 0.470 1.720
H 1.370 0.870 0.720
H -0.010 0.010 -0.000
H 0.020 2.230 -0.520
}
set {
basis dzvp
}
set_num_threads(8)
gradient(‘b3lyp-d3bj’)
dihedrals.txt:
3 1 2 6
Thanks.