Code: Select all
[13:28:31] Completed 135000 out of 250000 steps (54%)
[13:32:33] Completed 137500 out of 250000 steps (55%)
[13:36:34] Completed 140000 out of 250000 steps (56%)
Step 21640457, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.044354, max 1.571869 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.1011 0.2598 0.1010
Step 21640458, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.118413, max 4.220328 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.2598 0.5273 0.1010
16535 16536 90.0 0.1279 0.1232 0.1090
Step 21640459, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.044568, max 1.574655 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.5273 0.2600 0.1010
16535 16536 90.0 0.1232 0.1318 0.1090
Step 21640460, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.114372, max 4.070233 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
Step 21640461, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.046463, max 1.607998 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.5121 0.2634 0.1010
16538 16541 90.0 0.1028 0.1091 0.1010
16535 16536 90.0 0.1213 0.1503 0.1090
Step 21640462, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.112286, max 3.979695 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16541 90.0 0.1091 0.1371 0.1010
Step 21640463, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.045015, max 1.477705 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.5029 0.2502 0.1010
Step 21640464, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.106845, max 3.740433 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.2502 0.4788 0.1010
16538 16541 90.0 0.1498 0.1704 0.1010
Step 21640465, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.049034, max 1.271706 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.4788 0.2294 0.1010
16538 16541 90.0 0.1704 0.2122 0.1010
16535 16536 90.0 0.1174 0.1594 0.1090
Step 21640466, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.099173, max 3.390021 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.2294 0.4434 0.1010
16538 16541 90.0 0.2122 0.2000 0.1010
Step 21640467, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.061725, max 1.867869 (between atoms 16538 and 16541)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16539 90.0 0.1041 0.1158 0.1010
16538 16540 90.0 0.4434 0.2054 0.1010
16538 16541 90.0 0.2000 0.2897 0.1010
Step 21640468, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.088240, max 2.868707 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.2054 0.3907 0.1010
16538 16541 90.0 0.2897 0.2303 0.1010
Step 21640469, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.131592, max 2.961726 (between atoms 16538 and 16540)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16539 90.0 0.1034 0.1537 0.1010
16538 16540 90.0 0.3907 0.4001 0.1010
16538 16541 90.0 0.2303 0.3842 0.1010
Step 21640470, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.179772, max 6.024965 (between atoms 16538 and 16540)
Step 21640470, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.023666, max 1.520487 (between atoms 16538 and 16541)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.4001 0.7095 0.1010
16538 16541 90.0 0.3842 0.2546 0.1010
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.4001 0.7095 0.1010
16538 16541 90.0 0.3842 0.2546 0.1010
Step 21640471, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.091829, max 5.899936 (between atoms 16538 and 16541)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16540 90.0 0.7095 0.3952 0.1010
16538 16541 90.0 0.2546 0.6969 0.1010
Step 21640471, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.185000, max 5.899936 (between atoms 16538 and 16541)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16532 16533 90.0 0.3210 0.3281 0.1090
16538 16540 90.0 0.7095 0.3952 0.1010
16538 16541 90.0 0.2546 0.6969 0.1010
Step 21640472, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 1039.469456, max 36936.195312 (between atoms 16588 and 16591)
Step 21640472, time 43280.9 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 7.254861, max 463.820984 (between atoms 16588 and 16590)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16538 16539 90.0 0.1034 0.1881 0.1010
16538 16540 90.0 0.3952 1.6676 0.1010
16588 16590 93.1 0.1075 50.6655 0.1090
16588 16591 90.3 0.5101 4026.1541 0.1090
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
16602 16603 94.2 0.1090 251.6881 0.1090
16602 16604 90.0 0.1090 307.9402 0.1090
16538 16539 90.0 0.1034 0.1881 0.1010
16538 16540 90.0 0.3952 1.6676 0.1010
16588 16590 93.1 0.1075 50.6655 0.1090
16588 16591 90.3 0.5101 4026.1541 0.1090
t = 43280.946 ps: Water molecule starting at atom 57184 can not be settled.
Check for bad contacts and/or reduce the timestep.
[15:26:02] ***** Got an Activate signal (2)
[15:26:02] Killing all core threads
Folding@Home Client Shutdown.
