Acceleration 0.1: ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34700 938.7842 1478.9953 608.5974 102.6803 -125155.9574 10229.8317 0.0000 0.0000 21164.8195 -90632.2490 306.9786 -111797.0685 -90602.7500 306.4832 -360.8370 -221.4222 331865.9689 -163.7400 -164.1271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34700 WRITING COORDINATES TO DCD FILE AT STEP 34700 WRITING COORDINATES TO RESTART FILE AT STEP 34700 FINISHED WRITING RESTART COORDINATES The last position output (seq=34700) takes 0.019 seconds, 2907.915 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 34700 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=34700) takes 0.003 seconds, 2907.782 MB of memory in use TCL: EXIT: 34700 > MAX DISTANCE LIGAND COM - PROTEIN COM REACHED TCL: EXIT: 34700 > LIGAND EXIT EVENT DETECTED: STOP SIMULATION TCL: EXIT: 34700 > EXIT NAMD Charmrun: error on request socket-- Socket closed before recv. **************** Acceleration 0.05: The last velocity output (seq=493650) takes 0.005 seconds, 40915.072 MB of memory in use ENERGY: 493660 907.1406 1449.2876 576.0576 102.2248 -125068.4126 10157.9645 0.0000 0.0000 21217.8814 -90657.8560 307.7482 -111875.7374 -90624.8035 309.4415 -325.5718 -110.5788 330771.2752 -210.9403 -208.9734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 493660 WRITING COORDINATES TO RESTART FILE AT STEP 493660 FINISHED WRITING RESTART COORDINATES The last position output (seq=493660) takes 0.014 seconds, 40915.994 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 493660 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=493660) takes 0.005 seconds, 40916.054 MB of memory in use ENERGY: 493670 866.6525 1420.0257 556.5950 89.3287 -125201.9281 10262.9729 0.0000 0.0000 21343.5528 -90662.8005 309.5710 -112006.3534 -90630.1286 307.9099 -199.1617 6.9926 330669.5616 -27.9455 -32.4261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 493670 WRITING COORDINATES TO RESTART FILE AT STEP 493670 FINISHED WRITING RESTART COORDINATES The last position output (seq=493670) takes 0.014 seconds, 40916.619 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 493670 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=493670) takes 0.004 seconds, 40916.769 MB of memory in use Charmrun: error on request socket--