bmin_driver. Copyright (c) Schrodinger, LLC. Job id: bambam-0-5f43f309 Launch directory: /home/kathy/trehalose-mini Job directory: /scr/kathy/trehalose-mini Running locally: False ====================================== Running bmin_driver Mon, 24 Aug 2020 10:04:12.502724 Version: 128072 Command: /home/mgcf/software-ws/schrodinger2020-2/macromodel-v12.8/bin/Linux-x86_64/bmin_driver.py -imae trehalose-mini.mae -omae trehalose-mini-out.maegz -NJOBS 24 ..................................... All output structures will be stored in one file called 'trehalose-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 trehalose-mini-out_subjob_1 subjobinfo input trehalose-mini_subjob_1.mae subjobinfo output trehalose-mini-out_subjob_1.maegz subjobinfo log trehalose-mini-out_subjob_1.log Copied data file trehalose-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 Run with -LOCAL: False 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-0-5f43f30f trehalose-mini-out_subjob_1 localhost [bambam] 1 0 0 | finished bambam-0-5f43f30f trehalose-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: trehalose-mini-out_subjob_1 ------------------------------------- [running at reduced cpu priority] JobID: bambam-0-5f43f30f BatchMin V12.8 Build 128072 Starting Time 24-Aug-2020 10:04:16 MacroModel. Copyright Schrodinger, LLC. All rights reserved. Input filename: trehalose-mini_subjob_1.mae Output filename: trehalose-mini-out_subjob_1.maegz Turning on debug switch 55 Atom-type file: /home/mgcf/software-ws/schrodinger2020-2/mmshare-v5.0/bin/Linux-x86_64/../../data/atom.typ No FFLD_OPLS3_PRINT license found. Forcefield parameters will not be revealed. Force field: /home/mgcf/software-ws/schrodinger2020-2/macromodel-v12.8/bin/Linux-x86_64/../../data/f16.fld Read 45 atoms. Structure name, if any, appears on next line: trehalose 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/schrodinger2020-2/macromodel-v12.8/bin/Linux-x86_64/../../data/water.slv Block specifies desired NFIELD -- accepting block Starting conjugate gradient minimization. Total Energy = 401.3377 kJ/mol Stretch = 51.6525 kJ/mol Bend = 55.1160 kJ/mol Torsion = 2.0387 kJ/mol Improper Torsion = 0.0000 kJ/mol VDW = 76.9912 kJ/mol Electrostatic = 442.0533 kJ/mol Explicit Hydrogen Bonds = 0.0000 kJ/mol Cross Terms = 0.0000 kJ/mol Solvation = -226.5140 kJ/mol T.E. for cross-checking: 401.3377 kJ/mol Iter= 10 Move(A)= 0.555064 E(kJ/mol)= 289.5680 Grad= 11.86723 Iter= 20 Move(A)= 0.425649 E(kJ/mol)= 281.2575 Grad= 20.69521 Iter= 30 Move(A)= 0.807275 E(kJ/mol)= 265.2042 Grad= 13.79240 Iter= 40 Move(A)= 0.344330 E(kJ/mol)= 260.1992 Grad= 9.268070 Iter= 50 Move(A)= 0.594643 E(kJ/mol)= 253.7261 Grad= 19.97007 Iter= 60 Move(A)= 0.844758 E(kJ/mol)= 239.6333 Grad= 11.43501 Iter= 70 Move(A)= 0.297567 E(kJ/mol)= 235.0697 Grad= 6.717783 Iter= 80 Move(A)= 0.282180 E(kJ/mol)= 233.3254 Grad= 3.996697 Iter= 90 Move(A)= 0.156485 E(kJ/mol)= 232.7878 Grad= 2.167723 Iter= 100 Move(A)= 0.083165 E(kJ/mol)= 232.6118 Grad= 1.617051 Iter= 110 Move(A)= 0.105913 E(kJ/mol)= 232.4644 Grad= 1.517642 Iter= 120 Move(A)= 0.142220 E(kJ/mol)= 232.2979 Grad= 1.685882 Iter= 130 Move(A)= 0.265621 E(kJ/mol)= 231.9992 Grad= 1.988722 Iter= 140 Move(A)= 0.188394 E(kJ/mol)= 231.8095 Grad= 1.271193 Iter= 150 Move(A)= 0.048962 E(kJ/mol)= 231.7289 Grad= 0.9360332 Iter= 160 Move(A)= 0.046703 E(kJ/mol)= 231.6621 Grad= 0.8324937 Iter= 170 Move(A)= 0.054849 E(kJ/mol)= 231.6244 Grad= 0.8434536 Iter= 180 Move(A)= 0.089542 E(kJ/mol)= 231.5731 Grad= 0.8865637 Iter= 190 Move(A)= 0.112036 E(kJ/mol)= 231.5140 Grad= 0.9359211 Iter= 200 Move(A)= 0.156924 E(kJ/mol)= 231.4447 Grad= 0.6804314 Iter= 210 Move(A)= 0.056798 E(kJ/mol)= 231.4175 Grad= 0.5982234 Iter= 220 Move(A)= 0.047537 E(kJ/mol)= 231.3993 Grad= 0.4288403 Iter= 230 Move(A)= 0.022207 E(kJ/mol)= 231.3917 Grad= 0.3672034 Iter= 240 Move(A)= 0.028929 E(kJ/mol)= 231.3837 Grad= 0.3856016 Iter= 250 Move(A)= 0.037923 E(kJ/mol)= 231.3761 Grad= 0.3224934 Iter= 260 Move(A)= 0.023546 E(kJ/mol)= 231.3722 Grad= 0.2323537 Iter= 270 Move(A)= 0.020859 E(kJ/mol)= 231.3694 Grad= 0.2004098 Iter= 280 Move(A)= 0.001899 E(kJ/mol)= 231.3690 Grad= 0.5455568E-01 Iter= 290 Move(A)= 0.003886 E(kJ/mol)= 231.3687 Grad= 0.6442912E-01 Iter= 300 Move(A)= 0.006214 E(kJ/mol)= 231.3684 Grad= 0.8189122E-01 Iter= 310 Move(A)= 0.007316 E(kJ/mol)= 231.3680 Grad= 0.6903880E-01 Iter= 320 Move(A)= 0.008279 E(kJ/mol)= 231.3676 Grad= 0.5653625E-01 Iter= 330 Move(A)= 0.009365 E(kJ/mol)= 231.3672 Grad= 0.7871081E-01 Iter= 340 Move(A)= 0.008016 E(kJ/mol)= 231.3669 Grad= 0.4690719E-01 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 Total Energy = 230.3031 kJ/mol Stretch = 18.4531 kJ/mol Bend = 35.2383 kJ/mol Torsion = -27.9277 kJ/mol Improper Torsion = 0.0000 kJ/mol VDW = 30.6139 kJ/mol Electrostatic = 363.6201 kJ/mol Explicit Hydrogen Bonds = 0.0000 kJ/mol Cross Terms = 0.0000 kJ/mol Solvation = -189.6946 kJ/mol T.E. for cross-checking: 230.3031 kJ/mol Iterations = 340 out of 2500 Conf 1 E = 230.303 ( 0.047) kJ/mol Total number of structures processed = 1 BatchMin: normal termination 24-Aug-2020 10:04:23 real 0m8.169s user 0m7.161s sys 0m0.512s ------------------------------------- ........................................... ------------------------------------- ........................................... End of Log files for subjobs. ------------------------------------------- All structure file output placed in one output structure file: trehalose-mini-out.maegz. Number of structures placed in trehalose-mini-out.maegz: 1. ########################################### Mon, 24 Aug 2020 10:04:26.113819 Job Complete [running at reduced cpu priority] real 0m15.510s user 0m2.464s sys 0m0.704s