250 lines
9.4 KiB
Plaintext
250 lines
9.4 KiB
Plaintext
LAMMPS (7 Aug 2019)
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Running on 16 partitions of processors
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Setting up tempering ...
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Step T0 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 T13 T14 T15
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0 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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10 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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20 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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30 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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40 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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50 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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60 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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70 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
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80 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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90 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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100 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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110 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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120 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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130 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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140 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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150 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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160 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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170 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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180 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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190 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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200 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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210 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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220 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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230 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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240 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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250 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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260 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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270 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
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280 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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290 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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300 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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310 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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320 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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330 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
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340 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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350 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
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360 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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370 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
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380 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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390 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
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400 5 7 3 9 1 11 0 13 2 15 4 14 6 12 8 10
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410 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
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420 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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430 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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440 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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450 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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460 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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470 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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480 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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490 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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500 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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510 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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520 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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530 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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540 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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550 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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560 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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570 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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580 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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590 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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600 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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610 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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620 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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630 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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640 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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650 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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660 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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670 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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680 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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690 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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700 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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710 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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720 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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730 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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740 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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750 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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760 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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770 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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780 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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790 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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800 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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810 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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820 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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830 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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840 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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850 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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860 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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870 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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890 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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900 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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910 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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920 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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930 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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950 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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960 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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970 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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980 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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990 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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1010 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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1030 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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1040 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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1050 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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1060 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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1070 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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1080 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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1090 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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1100 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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1110 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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1120 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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1130 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1140 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1150 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1160 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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1170 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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1180 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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1190 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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1200 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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1210 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1220 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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1230 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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1240 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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1250 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1260 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1270 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
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1280 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1290 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
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1300 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1310 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1320 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1330 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1340 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1350 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1360 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
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1370 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1380 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
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1390 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1400 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
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1410 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
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1420 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
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1430 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
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1440 8 6 10 4 12 2 14 0 15 1 13 3 11 5 9 7
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1450 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
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1460 8 6 10 4 12 2 14 0 15 1 13 3 11 5 9 7
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1470 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
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1480 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
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1490 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1500 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1510 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1520 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1530 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
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1540 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1550 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
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1560 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1570 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1580 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1590 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1600 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1610 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1620 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
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1630 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1640 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
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1650 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
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1660 8 6 10 4 12 2 14 0 15 1 13 3 11 5 9 7
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1670 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
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1680 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
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1690 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
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1700 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1710 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
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1720 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1730 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1740 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1750 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
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1760 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1770 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1780 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1790 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1800 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1810 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1820 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1830 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
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1840 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1850 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1860 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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1870 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1880 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1890 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
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1900 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
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1910 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
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1920 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
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1930 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
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1940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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1950 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
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1960 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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1970 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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1980 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
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1990 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
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2000 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
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Parsing energies from replica logs
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Getting frames from all replicas at temperature:
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200.00 K
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209.00 K
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219.00 K
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230.00 K
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241.00 K
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252.00 K
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264.00 K
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276.00 K
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289.00 K
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303.00 K
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317.00 K
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332.00 K
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348.00 K
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365.00 K
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382.00 K
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400.00 K
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Releasing 13 excess procs
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Writing buffer to file
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Running pymbar...
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K (total states) = 16, total samples = 800
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N_k =
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[50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50]
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There are 16 states with samples.
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Initializing free energies to zero.
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Initial dimensionless free energies with method zeros
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f_k =
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[0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.]
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Final dimensionless free energies
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f_k =
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[ 0. 889.75988663 1792.61111609 2695.06980154
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3515.14636632 4263.62894529 5009.01862104 5689.59180324
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6363.10021193 7023.7847743 7626.11234062 8215.09228661
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8787.37318432 9340.44739436 9844.29510404 10331.10090589]
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MBAR initialization complete.
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Extracting log-weights...
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