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mostafa-razavi / TranSFF

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Simulations #17

Closed mostafa-razavi closed 4 years ago

mostafa-razavi commented 4 years ago

ITIC

1) Computer: k80 Directory: /home/admin/myProjects/GOMC/ITIC/TraPPE-all-branched-alkanes Duration: 08 days, 03 hr, 59 min, 48 sec Force field: TraPPE Compounds: 22DMB 22DMH 22DMPE 23DMB 25DMH 2MH 33DMHX 34DMH IC4 IC5 IC6 IC8 NP Note: These simulations contain 2000 snapshots

2) Computer: mostafa-chem90 Directory: /home/mostafa-chem90/myProjects/GOMC/ITIC/MiPPE-all-branched-alkanes Duration: 04 days, 10 hr, 17 min, 27 sec Force field: MiePPE Compounds: 22DMB 22DMH 22DMPE 23DMB 25DMH 2MH 33DMHX 34DMH IC4 IC5 IC6 IC8 NP Note: These simulations contain 2000 snapshots

3) Computer: mostafa-chem90 Directory: /home/mostafa-chem90/myProjects/GOMC/ITIC/MiPPE-all-alkanes Duration: NA Force field: MiePPE Compounds: C1 C2 C3 C4 C5 C8 C12 C16 Note: These simulations contain 0 snapshots

4) Computer: mostafa-chem90 Directory: /home/mostafa-chem90/myProjects/GOMC/ITIC/TraPPE-all-alkanes Duration: NA Force field: TraPPE Compounds: C1 C2 C3 C4 C5 C8 C12 C16 Note: These simulations contain 0 snapshots

mostafa-razavi commented 4 years ago

MBAR

1) Done: Computer: chem30 Directory: /home/admin/myProjects/GOMC/MBAR/TranSFF_ref_sims_branched_select-all Duration: 08 days, 03 hr, 46 min, 12 sec Force field: TranSFF Compounds: IC4 IC5 IC6 23DMB IC8 NP 22DMB 22DMPE References: 5 Selected ITIC points: all

2) Done! Need to run RunPSO_simulticomp.py Computer: chem30 Directory: /home/admin/myProjects/GOMC/MBAR/TranSFF_ref_sims_branched_select-all/More_ref_NP_IC8 Duration:
Force field: TranSFF Compounds: IC8 NP References: 3 Selected ITIC points: all

3) Done: Computer: chem20 (C2 C4 C8 C12) Directory: /home/chem20-mostafa/myProjects/GOMC/MBAR/MieSWF1012_C2-C4-C8-C12_select9_5references Duration: Force field: MieSWF1012 Compounds: C4 C8 C2 C12 (later on run C3 C5 C8 C16) References: 5 Selected ITIC points: select9

4) Running Computer: chem50, chem90, k80 Directory: Duration: Force field: TranSFF Compounds: C2 C3 C4 C5 C8 C12 C16 References: 5 Selected ITIC points: select9

5) Done! Moved to chem30: (MBAR/MiPPESWF1012_IC4-IC5-IC6-23DMB_NP-22DMB-22DMPE-IC8_select9_5references) Computer: chem90 Directory: /home/mostafa-chem90/myProjects/GOMC/MBAR/MiPPESWF1012_IC4-IC5-IC6-23DMB_select9_5references Duration: Force field: MieSWF1012 Compounds: IC4-IC5-IC6 (later on the rest) 23DMB failed References: 5 Selected ITIC points: select9 22DMB is running on k80 23DMB is running on chem90 22DMPE is running on chem30

6) Done! Moved to chem30: (MBAR/MiPPESWF1012_IC4-IC5-IC6-23DMB_NP-22DMB-22DMPE-IC8_select9_5references) Computer: k80 Directory: /home/admin/myProjects/GOMC/MBAR/MiPPESWF1012_NP-22DMB-22DMPE-IC8_select9_5references Duration: Force field: MieSWF1012 Compounds:NP-IC8 (later on the rest) 22DMB-22DMPE failed References: 5 Selected ITIC points: select9