It took 4 minutes to predict 26 ITIC points for TraPPE-UA ethane (s3.75e98) using s3.74e98 s3.76e98 using 100 snapshots on 24 cores of chem20. The results are satisfactory. I assume that using 1000 would take 40 minutes which is still good, because direct simulation takes a few hours (max 3.4 hours). Size of each ITIC simulation folder is 1.1 GB.
It took 4 minutes to predict 26 ITIC points for TraPPE-UA ethane (s3.75e98) using s3.74e98 s3.76e98 using 100 snapshots on 24 cores of chem20. The results are satisfactory. I assume that using 1000 would take 40 minutes which is still good, because direct simulation takes a few hours (max 3.4 hours). Size of each ITIC simulation folder is 1.1 GB.