bmin_driver. Copyright (c) Schrodinger, LLC. Job id: bambam-0-62b47a28 Launch directory: /home/kathy/a-lactose-mini Job directory: /scr/kathy/a-lactose-mini Running locally: False ====================================== Running bmin_driver Thu, 23 Jun 2022 07:35:23.024017 Version: 136128 Command: /home/mgcf/software-ws/schrodinger/2022-2/macromodel-v13.6/bin/Linux-x86_64/bmin_driver.py -imae a-lactose-mini.mae -omae a-lactose-mini-out.maegz -NJOBS 24 ..................................... All output structures will be stored in one file called 'a-lactose-mini-out.maegz' Number of structures to process : 1 More jobs requested (24) than number of structures to process (1). Number of jobs set to 1. Generated 1 jobs Preparing subjobs... subjobinfo subjobname a-lactose-mini-out_subjob_1 subjobinfo input a-lactose-mini_subjob_1.mae subjobinfo output a-lactose-mini-out_subjob_1.maegz subjobinfo log a-lactose-mini-out_subjob_1.log Copied data file a-lactose-mini-out_subjob_1.com Running subjobs... Running subjobs on hosts: localhost (Max: 24) Number of jobs: 1 Max retries per job: 2 Max allowed failures: unlimited Verbosity: verbose Starting JobDJ... Keep one job on driver host: False JobDJ columns: C: Number of completed subjobs A: Number of active subjobs (e.g., submitted, running) W: Number of waiting/pending subjobs C A W | Activity JobId JobName JobHost - - - | --------- ----------------------- 0 1 0 | launched bambam-0-62b47a2f a-lactose-mini-out_subjob_1 localhost [bambam] 1 0 0 | finished bambam-0-62b47a2f a-lactose-mini-out_subjob_1 localhost [bambam] All jobs have completed. 1 of 1 job(s) succeeded; 0 job(s) failed. ########################################### ########################################### Organizing Output Files: ........................................... Collecting Results from Job: a-lactose-mini-out_subjob_1 ------------------------------------- [running at reduced cpu priority] JobID: bambam-0-62b47a2f BatchMin V13.6 Build 136128 Starting Time 23-Jun-2022 07:35:29 MacroModel. Copyright Schrodinger, LLC. All rights reserved. Input filename: a-lactose-mini_subjob_1.mae Output filename: a-lactose-mini-out_subjob_1.maegz Turning on debug switch 55 Atom-type file: /home/mgcf/software-ws/schrodinger/2022-2/mmshare-v5.8/bin/Linux-x86_64/../../data/atom.typ No FFLD_OPLS_PRINT license found. Forcefield parameters will not be revealed. Force field: /home/mgcf/software-ws/schrodinger/2022-2/macromodel-v13.6/bin/Linux-x86_64/../../data/f16.fld Read 45 atoms. Structure name, if any, appears on next line: a-lactose Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 46 0 0 Numbers of high, medium and low quality bend parameters = 83 0 0 Numbers of high, medium and low quality torsion parameters = 132 0 0 Interactions examined: 261 of 261 total, including unused params. Stretch total= 46 constrained= 0 Bend total= 83 constrained= 0 linear= 0 Torsion total= 132 constrained= 0 out-of-plane= 0 Nonbonded total= 861 H-bonded= 0 ordinary= 861 Nonbonded cutoffs: CutVdw= 8.00 ; CutEs= 20.0 Solvent file: /home/mgcf/software-ws/schrodinger/2022-2/macromodel-v13.6/bin/Linux-x86_64/../../data/water.slv Block specifies desired NFIELD -- accepting block Starting conjugate gradient minimization. Total Energy = 458.2771 kJ/mol Stretch = 51.8860 kJ/mol Bend = 61.6074 kJ/mol Torsion = -21.7714 kJ/mol Improper Torsion = 0.0000 kJ/mol VDW = 151.4454 kJ/mol Electrostatic = 432.7788 kJ/mol Explicit Hydrogen Bonds = 0.0000 kJ/mol Cross Terms = 0.0000 kJ/mol Solvation = -217.6691 kJ/mol T.E. for cross-checking: 458.2771 kJ/mol Iter= 10 Move(A)= 0.859118 E(kJ/mol)= 277.1484 Grad= 24.50150 Iter= 20 Move(A)= 1.043185 E(kJ/mol)= 243.8570 Grad= 18.15859 Iter= 30 Move(A)= 0.545754 E(kJ/mol)= 232.2585 Grad= 12.59481 Iter= 40 Move(A)= 0.535937 E(kJ/mol)= 225.8384 Grad= 7.612425 Iter= 50 Move(A)= 0.335432 E(kJ/mol)= 223.2505 Grad= 5.252569 Iter= 60 Move(A)= 0.214131 E(kJ/mol)= 222.1007 Grad= 4.308557 Iter= 70 Move(A)= 0.535593 E(kJ/mol)= 219.4088 Grad= 6.189754 Iter= 80 Move(A)= 0.459659 E(kJ/mol)= 216.6590 Grad= 5.295932 Iter= 90 Move(A)= 0.222365 E(kJ/mol)= 215.6178 Grad= 3.398385 Iter= 100 Move(A)= 0.111083 E(kJ/mol)= 215.3034 Grad= 1.936573 Iter= 110 Move(A)= 0.079470 E(kJ/mol)= 215.1694 Grad= 1.134526 Iter= 120 Move(A)= 0.068511 E(kJ/mol)= 215.0913 Grad= 1.054679 Iter= 130 Move(A)= 0.055459 E(kJ/mol)= 215.0480 Grad= 0.7664543 Iter= 140 Move(A)= 0.053392 E(kJ/mol)= 215.0212 Grad= 0.6449184 Iter= 150 Move(A)= 0.027517 E(kJ/mol)= 214.9999 Grad= 0.5072982 Iter= 160 Move(A)= 0.025921 E(kJ/mol)= 214.9876 Grad= 0.4890880 Iter= 170 Move(A)= 0.045978 E(kJ/mol)= 214.9714 Grad= 0.5803844 Iter= 180 Move(A)= 0.064527 E(kJ/mol)= 214.9535 Grad= 0.4323608 Iter= 190 Move(A)= 0.059354 E(kJ/mol)= 214.9368 Grad= 0.5259162 Iter= 200 Move(A)= 0.049833 E(kJ/mol)= 214.9260 Grad= 0.4057719 Iter= 210 Move(A)= 0.036871 E(kJ/mol)= 214.9199 Grad= 0.2762551 Iter= 220 Move(A)= 0.017236 E(kJ/mol)= 214.9168 Grad= 0.2004976 Iter= 230 Move(A)= 0.020000 E(kJ/mol)= 214.9137 Grad= 0.2025515 Iter= 240 Move(A)= 0.022395 E(kJ/mol)= 214.9110 Grad= 0.1626460 Iter= 250 Move(A)= 0.010536 E(kJ/mol)= 214.9100 Grad= 0.1072991 Iter= 260 Move(A)= 0.005179 E(kJ/mol)= 214.9095 Grad= 0.8351419E-01 Iter= 270 Move(A)= 0.005472 E(kJ/mol)= 214.9093 Grad= 0.4194783E-01 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 Total Energy = 212.2828 kJ/mol Stretch = 19.9492 kJ/mol Bend = 44.4571 kJ/mol Torsion = -50.6826 kJ/mol Improper Torsion = 0.0000 kJ/mol VDW = 33.3748 kJ/mol Electrostatic = 374.1575 kJ/mol Explicit Hydrogen Bonds = 0.0000 kJ/mol Cross Terms = 0.0000 kJ/mol Solvation = -208.9732 kJ/mol T.E. for cross-checking: 212.2828 kJ/mol Iterations = 270 out of 2500 Conf 1 E = 212.283 ( 0.042) kJ/mol Total number of structures processed = 1 BatchMin: normal termination 23-Jun-2022 07:35:34 real 0m7.438s user 0m6.237s sys 0m0.695s ------------------------------------- ........................................... ------------------------------------- ........................................... End of Log files for subjobs. ------------------------------------------- All structure file output placed in one output structure file: a-lactose-mini-out.maegz. Number of structures placed in a-lactose-mini-out.maegz: 1. ########################################### Thu, 23 Jun 2022 07:35:36.103092 Job Complete [running at reduced cpu priority] real 0m15.538s user 0m3.568s sys 0m1.149s