While working on 2-nbutylfuran: CCCCC1=CC=CO1 for a BDE job, some Gaussian jobs weren't computed (such as SP jobs) due to using a pipe.
An example line: Running local job array (**pipe**) conformer18 (a3503) using gaussian for nbutylfuran_BDE_8_21_A.
At the same time, furfuryl: OCC1=CC=CO1, converged and the pipe wasn't used.
An input file in txt format is attached in order to reproduce this issue.
input.txt
To overcome this, in job/adapter.py, the number of conformers before increasing the number of processes, was increased from 10 to 100.
While working on 2-nbutylfuran:
CCCCC1=CC=CO1for a BDE job, some Gaussian jobs weren't computed (such as SP jobs) due to using a pipe. An example line:Running local job array (**pipe**) conformer18 (a3503) using gaussian for nbutylfuran_BDE_8_21_A. At the same time, furfuryl:OCC1=CC=CO1, converged and the pipe wasn't used. An input file in txt format is attached in order to reproduce this issue. input.txt To overcome this, in job/adapter.py, the number of conformers before increasing the number of processes, was increased from 10 to 100.