Code: Select all
starting mdrun 'Mutant_scan'
192500016 steps, 385000.0 ps (continuing from step 192000016, 384000.0 ps).
t = 384000.032 ps: Water molecule starting at atom 75013 can not be settled.
Check for bad contacts and/or reduce the timestep.
t = 384000.034 ps: Water molecule starting at atom 73603 can not be settled.
Check for bad contacts and/or reduce the timestep.
Step 192000018, time 384000 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 436754561.717179, max 24553863168.000000 (between atoms 25782 and 25779)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
t = 384000.036 ps: Water molecule starting at atom 73603 can not be settled.
Check for bad contacts and/or reduce the timestep.
25784 25783 93.3 0.1530 111463416.0000 0.1530
25785 25784 97.2 0.1430 35587236.0000 0.1430
25786 25785 93.2 0.1610 6866376.0000 0.1610
25782 25779 90.1 0.1470 3609417984.0000 0.1470
25782 25780 91.5 0.1470 288731008.0000 0.1470
25782 25781 91.7 0.1470 281794400.0000 0.1470
25783 25782 93.0 0.1470 274866688.0000 0.1470
t = 384000.036 ps: Water molecule starting at atom 37870 can not be settled.
Check for bad contacts and/or reduce the timestep.
[13:45:32] Completed 0 out of 500000 steps (0%)
[13:45:33] CoreStatus = 0 (0)
[13:45:33] Sending work to server
[13:45:33] Project: 6071 (Run 0, Clone 171, Gen 384)
[13:45:33] - Error: Could not get length of results file work/wuresults_06.dat
[13:45:33] - Error: Could not read unit 06 file. Removing from queue.