--- /dev/null
+====================MD calculation start====================
+ acceleration/energy drift too large 4.10033794849747
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+Momenta zeroed out, time 799.80
+ acceleration/energy drift too large 5.12295796801825
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+ acceleration/energy drift too large 6.16902779558956
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+ acceleration/energy drift too large 5.33604736265000
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+ acceleration/energy drift too large 4.25559586546986
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+ acceleration/energy drift too large 4.36601761908124 Velocities reset to random values, time 7999.80
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+ acceleration/energy drift too large 3.36564682287254
+ 11.3757533775102 split increased to 2 itime 930518
+ itsplit 1
+ acceleration/energMomenta zeroed out, time 186999.80
+ acceleration/energy drift too large 5.72147636614491
+ 13.4371882912150 split increased to 2 itime 935559
+ iMomenta zeroed out,Momenta zeroed out, time acceleration/energy drift too large 5.60860431887822
+ 13.2169375386446 split increased to 2 itime 932577
+ itsplit 1
+ acceleration/energy drift too large 3.06487700819738
+ 18.6677058864102 split increased to 2 itime 932897
+ itsplit 1
+ acceleration/energMomenta zeroed out, time 187399.80
+ acceleration/energy drift too large 3.91522648091202
+ 11.1716385365444 split increased to 2 itime 937271
+ iMomenta zeroed out,Momenta zeroed out, time acceleration/energMomenta zeroed out, time 187799.80
+ acceleration/energy drift too large 6.81918195952031
+ 11.0209305122672 split increased to 2 itime 939321
+ itsplit 1
+Velocities reset to random values, time 187999.80
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+ acceleration/energy drift too large 6.92075259194409
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 2.69834827819957
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+ itsplit 1
+Momenta zeroed out, time 188199.80
+ acceleration/energy drift too large 2.75943264581636
+ 16.7333970651241 split increased to 2 itime 941066
+ itsplit 1
+ acceleration/energy drift too large 5.32545499734857
+ 26.5814638549426 Momenta zeroed out, time 187599.80
+ acceleration/energy drift too large 12.7585499512102
+ 57.9056659336186 split increased to 2 itime 938082
+ itsplit 1
+ acceleration/energy drift too large 6.99288162027808
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 6.83989178028174
+ 15.526806560441 acceleration/energy drift too large 4.76980090036322
+ 23.2180707399668 Momenta zeroed out, time 187799.80
+ acceleration/energy drift too large 4.93586626009417
+ 12.119928614900 acceleration/energy drift too large 6.45789698814904
+ 18.5208658997093 split increased to 2 itime 943509
+ itsplit 1
+ acceleration/energy drift too large 2.75327555079396
+ 12.1910705492080 acceleration/energy drift too large 5.90934636602827
+ 46.315811878273 acceleration/energy drift too large 6.19892341672757
+ 10.6779031314020 split increased to 2 itime 943838
+ itsplit 1
+Momenta zeroed out, time Momenta zeroed out, time 188199.80
+Momenta zeroed out, time 188399.80
+ acceleration/energy drift too large 4.11416428609605
+ 19.0412075930408 split increased to 2 itime 942265
+ itsplit 1
+Momenta zeroed out, time 188599.80
+ acceleration/energy drift too large 4.04344402915993
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+ itsplit 1
+Momenta zeroed out, time 188799.80
+Momenta zeroed out, time 188999.80
+ acceleration/energy drift too large 3.37237653954635
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 9.04513013087074
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+ itsplit 1
+Momenta zeroed out, time 189199.80
+ acceleration/energy drift too large 3.30108774186166
+ 11.8232448745900 split increased to 2 itime 946436
+ itsplit 1
+ acceleration/energy drift too large 3.35630730628574
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+ itsplit 1
+Momenta zeroed out, time 189399.80
+ acceleration/energy drift too large 4.64728679442862
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+ itsplit 1
+ acceleration/energy drift too large 4.70507562684346
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+ itsplit 1
+Momenta zeroed out, time 189599.80
+ acceleration/energy drift too large 5.54284737782996
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+ itsplit 1
+Momenta zeroed out, time 189799.80
+Velocities reset to random values, time 189999.80
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+ acceleration/energy drift too large 5.09445677691361
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+ itsplit 1
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+ itsplit 1
+Momenta zeroed out, time 190199.80
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+ acceleration/energy drift too large 4.86321324352139
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+ itsplit 1
+ acceleration/energy drift too large 5.69846292697393
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+ iMomenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out, acceleration/energy drift acceleration/energy drift too large 3.31646831657263
+ 11.9039410117310 split increased to 2 itime 956320
+ itsplit 1
+ acceleration/energy drift too large 4.49533446311984
+ 21.488160528624 acceleration/energy drift too large 5.38414219561191
+ 26.4352159273356 split increased to 2 itime acceleration/energy drift too large 3.89859566759486
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+ itsplit 1
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+ itsplit 1
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+ 13.7348068614570 split increased to 2 itime acceleration/energy drift too large 6.66253462506404
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+ acceleration/energy drift too large 2.64544735067624
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+ itsplit 1
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+ 41.765942651386 acceleration/energy drift too large 5.65801390253849
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+ itsplit 1
+Momenta zeroed out, time Momenta zeroed out, time 192199.80
+Momenta zeroed out, time 192399.80
+Momenta zeroed out, time 192599.80
+Momenta zeroed out, time 192799.80
+Momenta zeroed out, time 192999.80
+ acceleration/energy drift too large 9.06806748977124
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+ itsplit 1
+ acceleration/energy drift too large 7.84946278878137
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+ itsplit 1
+Momenta zeroed out, time 193199.80
+ acceleration/energy drift too large 5.00581753395694
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+ itsplit 1
+ acceleration/energy drift too large 7.50040902283547
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+ itsplit 1
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+ itsplit 2
+Momenta zeroed out, time 193399.80
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+ itsplit 1
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+ acceleration/energy drift too large 4.32546972245940
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
+Momenta zeroed out, time 194799.80
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+ acceleration/energy drift too large 3.99570502852789
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+ itsplit 1
+Momenta zeroed out, time 195199.80
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+ itsplit 1
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+Momenta zeroed out, time 195399.80
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+ itsplit 1
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+ itsplit 1
+Momenta zeroed out, time 195599.80
+ acceleration/energy drift too large 2.25377943783644
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 4.81215513310067
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+ itsplit 1
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+Momenta zeroed out, time 195799.80
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+ itsplit 1
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+ acceleration/energy drift too large 4.96366033531864
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+ acceleration/energy drift too large 8.84635184979238
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+ itsplit 1
+Momenta zeroed out, time 196799.80
+ acceleration/energy drift too large 7.17509126522235
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+Momenta zeroed out, time 196999.80
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+ acceleration/energy drift too large 10.5166767176306
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+Velocities reset to random values, time 197999.80
+Momenta zeroed out, time 197999.80
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+ acceleration/energy drift too large 10.6588690859357
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+ itsplit 1
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+Momenta zeroed out, time 198399.80
+ acceleration/energy drift too large 4.61007642782181
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+ itsplit 1
+Momenta zeroed out, time 198599.80
+Momenta zeroed out, time 198799.80
+Momenta zeroed out, time 198999.80
+Momenta zeroed out, time 199199.80
+ acceleration/energy drift too large 9.17973060618728
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+ itsplit 1
+Momenta zeroed out, time 199399.80
+ acceleration/energy drift too large 4.27961895849881
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+ acceleration/energy drift too large 2.36305951692659
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+ itsplit 1
+ acceleration/energy drift too large 2.50182605976131
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+ itsplit 1
+ acceleration/energy drift too large 5.49078735338840
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+ itsplit 1
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+ 40.7119742776104 split increased to 2 itime 998454
+ itsplit 1
+ acceleration/energy drift too large 1.37455871710174
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+ itsplit 1
+ acceleration/energy drift too large 5.44365655191251
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+ itsplit 1
+ acceleration/energy drift too large 4.05159504000104
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+ itsplit 1
+Momenta zeroed out, time 199799.80
+ acceleration/energy drift too large 5.41355107538355
+ 15.2173956551334 split increased to 2 itime 999444
+ itsplit 1
+ acceleration/energy drift too large 1.30537891209497
+ 10.5896054612517 split increased to 2 itime 999445
+ itsplit 1
+Velocities reset to random values, time 199999.80
+Momenta zeroed out, time 199999.80
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.10133E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.28328E+02
+
+
+============================ End of MD calculation ===========================
+ 7.81250E-03
+ Energy & gradient evaluation: 3.09500E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.28027E+02
+
+
+============================ End of MD calculation ===========================
+ 194999.80
+ acceleration/energy drift too large 4.69558591040740
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+ itsplit 1
+ acceleration/energy drift too large 6.83371735375700
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+ itsplit 1
+Momenta zeroed out, time 195199.80
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+ acceleration/energy drift too large 5.12037759646051
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+ acceleration/energy drift too large 3.15969650273464
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+ acceleration/energy drift too large 3.65907225323641
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+ acceleration/energy drift too large 8.25193794126763
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+ itsplit 1
+Momenta zeroed out, time 195599.80
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+ acceleration/energy drift too large 4.27551299290571
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+ itsplit 1
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+ acceleration/energy drift too large 2.62236048571330
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+ itsplit 1
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+ acceleration/energy drift too large 7.02573691237466
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+Momenta zeroed out, time 196999.80
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+ acceleration/energy drift too large 2.40513132804405
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+Momenta zeroed out, time 197399.80
+ acceleration/energy drift too large 14.8540654736194
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+ acceleration/energy drift too large 3.35606221361014
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+ acceleration/energy drift too large 7.59179474204829
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+Momenta zeroed out, time 197599.80
+ acceleration/energy drift too large 3.36796700754071
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+Momenta zeroed out, time 197799.80
+ acceleration/energy drift too large 4.99448869426890
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+ itsplit 1
+ acceleration/energy drift too large 7.62168417244133
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+ itsplit 1
+Velocities reset to random values, time 197999.80
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+ acceleration/energy drift too large 6.16607967173047
+ 13.3714944391459 split increased to 2 itime 990798
+ itsplit 1
+Momenta zeroed out, time 198199.80
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+ acceleration/energy drift too large 3.58813707641396
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+ itsplit 1
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+Momenta zeroed out, time 198999.80
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+ acceleration/energy drift too large 2.79025031816820
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+ itsplit 1
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+ acceleration/energy drift too large 4.92126196955127
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 5.99301612548540
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+ itsplit 1
+ acceleration/energy drift too large 3.26205798226750
+ 21.1112980169906 split increased to 2 itime 999693
+ itsplit 1
+ acceleration/energy drift too large 6.59408485639142
+ 11.9562694221615 split increased to 2 itime 999817
+ itsplit 1
+Velocities reset to random values, time 199999.80
+Momenta zeroed out, time 199999.80
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 3.10156E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.29133E+02
+
+
+============================ End of MD calculation ===========================
+ acceleration/energy drift too large 10.1786842777894
+ 46.7576410332213 split increased to 2 itime 971049
+ itsplit 1
+ acceleration/energy drift too large 2.43321675724925
+ 10.7117871166271 split increased to 4 itime 971049
+ itsplit 2
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+ 11.9826314510086 Momenta zeroed out, time 193599.80
+ acceleration/energy drift too large 3.77104281465313
+ 10.902787343792Momenta zeroed out, time 194599.80
+Momenta zeroed out, time 194799.80
+ acceleration/energy drift too large 10.5482544398762
+ 62.0635176580857 split increased to 2 itime 974722
+ itsplit 1
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+Momenta zeroed out, time 195199.80
+Momenta zeroed out, time 195399.80
+ acceleration/energy drift too large 3.25148883903749
+ 13.1578193500419 split increased to 2 itime 977689
+ itsplit 1
+Momenta zeroed out, time 195599.80
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+ acceleration/energy drift too large 2.73368965119320
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+ itsplit 1
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+Velocities reset to random values, time 195999.80
+Momenta zeroed out, time 195999.80
+ acceleration/energy drift too large 6.10454980510116
+ 17.1048212647806 split increased to 2 itime 980293
+ itsplit 1
+Momenta zeroed out, time 196199.80
+ acceleration/energy drift too large 5.06247145805084
+ 13.7507421634542 split increased to 2 itime 981770
+ itsplit 1
+ acceleration/energy drift too large 3.36260438356351
+ 12.6079161495256 split increased to 2 itime 981832
+ itsplit 1
+Momenta zeroed out, time 196399.80
+ acceleration/energy drift too large 4.52950401698399
+ 17.2816837666790 split increased to 2 itime 982104
+ itsplit 1
+ acceleration/energy drift too large 3.10819653882091
+ 20.4046859086881 split increased to 2 itime 982829
+ itsplit 1
+ acceleration/energy drift too large 4.61470876695316
+ 20.8276310463731 split increased to 2 itime 982908
+ itsplit 1
+Momenta zeroed out, time 196599.80
+ acceleration/energy drift too large 5.04103508644578
+ 14.8481626843086 split increased to 2 itime 983572
+ itsplit 1
+Momenta zeroed out, time 196799.80
+ acceleration/energy drift too large 2.27719684760826
+ 17.0061577757566 split increased to 2 itime 984267
+ itsplit 1
+ acceleration/energy drift too large 3.53131459747038
+ 19.7164410738574 split increased to 2 itime 984991
+ itsplit 1
+Momenta zeroed out, time 196999.80
+Momenta zeroed out, time 197199.80
+ acceleration/energy drift too large 6.36209700533266
+ 24.4231145427023 split increased to 2 itime 986360
+ itsplit 1
+ acceleration/energy drift too large 7.76661575148519
+ 28.3627855909819 split increased to 2 itime 986605
+ itsplit 1
+ acceleration/energy drift too large 7.49428625394676
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+ itsplit 1
+Momenta zeroed out, time 197399.80
+ acceleration/energy drift too large 5.87471478936951
+ 25.4728404100841 split increased to 2 itime 987597
+ i acceleration/energ acceleration/energy drift too large 7.71688781798910
+ 20.9577792033999 split increased to 2 itime 987764
+ itsplit 1
+Momenta zeroed out, time 197599.80
+Momenta zeroed out, time 197799.80
+Velocities reset to random values, time 197999.80
+Momenta zeroed out, time 197999.80
+ acceleration/energy drift too large 5.49450046993687
+ 31.2915598258360 split increased to 2 itime 990562
+ itsplit 1
+ acceleration/energy drift too large 12.0989636012990
+ 71.2811509320371 split increased to 2 itime 990871
+ itsplit 1
+Momenta zeroed out, time 198199.80
+Momenta zeroed out, time 198399.80
+ acceleration/energy drift too large 3.70055318705559
+ 30.4357210900394 split increased to 2 itime 992160
+ itsplit 1
+Momenta zeroed out, time 198599.80
+Momenta zeroed out, time 198799.80
+ acceleration/energy drift too large 3.48965624859399
+ 18.1331088146885 split increased to 2 itime 994478
+ itsplit 1
+ acceleration/energy drift too large 5.06099283266276
+ 10.2193172722706 split increased to 2 itime 994725
+ itsplit 1
+ acceleration/energy drift too large 7.31045039350759
+ 32.7307016964451 split increased to 2 itime 994863
+ itsplit 1
+Momenta zeroed out, time 198999.80
+ acceleration/energy drift too large 10.4228354122825
+ 42.1568953446190 split increased to 2 itime 995038
+ itsplit 1
+Momenta zeroed out, time 199199.80
+ acceleration/energy drift too large 4.46787991659713
+ 10.0687417846305 split increased to 2 itime 996018
+ itsplit 1
+Momenta zeroed out, time 199399.80
+ acceleration/energy drift too large 5.93974961982382
+ 16.3232861464682 split increased to 2 itime 997205
+ itsplit 1
+Momenta zeroed out, time 199599.80
+ acceleration/energy drift too large 2.56397671143589
+ 20.3015623452405 split increased to 2 itime 998560
+ itsplit 1
+ acceleration/energy drift too large 2.21974007554222
+ 10.1461925712458 split increased to 2 itime 998625
+ itsplit 1
+ acceleration/energy drift too large 5.52760645235833
+ 20.0243731718174 split increased to 2 itime 998640
+ itsplit 1
+ acceleration/energy drift too large 1.85257620490044
+ 10.7273400914019 split increased to 2 itime 998768
+ itsplit 1
+Momenta zeroed out, time 199799.80
+ acceleration/energy drift too large 6.47811246347802
+ 16.4808388069572 split increased to 2 itime 999517
+ itsplit 1
+ acceleration/energy drift too large 2.12286471709123
+ 12.7308307963350 split increased to 2 itime 999518
+ itsplit 1
+Velocities reset to random values, time 199999.80
+Momenta zeroed out, time 199999.80
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 3.11238E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.29824 acceleration/energy drift too large 3.18389184027980
+ 24.8829823705052 split increased to 2 itime 995773
+ itsplit 1
+Momenta zeroed out, time 199199.80
+Momenta zeroed out, time 199399.80
+ acceleration/energy drift too large 7.31572170763760
+ 25.5772032618436 split increased to 2 itime 997175
+ itsplit 1
+ acceleration/energy drift too large 4.85335825830500
+ 25.5796907089096 split increased to 2 itime 997513
+ itsplit 1
+ acceleration/energy drift too large 11.5673368138012
+ 55.7166951829284 split increased to 2 itime 997680
+ itsplit 1
+ acceleration/energy drift too large 4.71967823597118
+ 28.0799059081904 split increased to 2 itime 997868
+ itsplit 1
+Momenta zeroed out, time 199599.80
+Momenta zeroed out, time 199799.80
+ acceleration/energy drift too large 4.96419464098664
+ 11.5661326920047 split increased to 2 itime 999326
+ itsplit 1
+ acceleration/energy drift too large 10.3327414032263
+ 45.7725751628240 split increased to 2 itime 999972
+ itsplit 1
+Velocities reset to random values, time 199999.80
+Momenta zeroed out, time 199999.80
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.12188E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.31402E+02
+
+
+============================ End of MD calculation ===========================
+e 966829
+ itsplit 1
+Momenta zeroed out, time 193399.80
+ acceleration/energy drift too large 6.09738018938475
+ 17.6314293360749 split increased to 2 itime 967904
+ itsplit 1
+Momenta zeroed out, time 193599.80
+Momenta zeroed out, time 193799.80
+ acceleration/energy drift too large 7.98074532860631
+ 24.1276559585278 split increased to 2 itime 969226
+ itsplit 1
+Velocities reset to random values, time 193999.80
+Momenta zeroed out, time 193999.80
+Momenta zeroed out, time 194199.80
+ acceleration/energy drift too large 4.31774413948208
+ 12.2699214561607 split increased to 2 itime 971221
+ itsplit 1
+ acceleration/energy drift too large 5.95124096939595
+ 17.9484070712339 split increased to 2 itime 971721
+ itsplit 1
+Momenta zeroed out, time 194399.80
+ acceleration/energy drift too large 3.58516038021098
+ 10.8079783161619 split increased to 2 itime 972216
+ itsplit 1
+ acceleration/energy drift too large 2.95879406515904
+ 10.4779843150970 split increased to 2 itime 972223
+ itsplit 1
+ acceleration/energy drift too large 3.79418590921630
+ 10.9552927290145 split increased to 2 itime 972653
+ itsplit 1
+Momenta zeroed out, time 194599.80
+Momenta zeroed out, time 194799.80
+ acceleration/energy drift too large 6.05072514497474
+ 13.3993326236489 split increased to 2 itime 974719
+ itsplit 1
+ acceleration/energy drift too large 3.13067203763366
+ 19.5939650548585 split increased to 2 itime 974840
+ itsplit 1
+ acceleration/energy drift too large 3.95837786404561
+ 23.1163106169423 split increased to 2 itime 974861
+ itsplit 1
+Momenta zeroed out, time 194999.80
+ acceleration/energy drift too large 6.46139451304006
+ 18.2194589056438 split increased to 2 itime 975092
+ itsplit 1
+ acceleration/energy drift too large 4.37815446368853
+ 14.8881826940714 split increased to 2 itime 975181
+ itsplit 1
+Momenta zeroed out, time 195199.80
+ acceleration/energy drift too large 8.94056274712577
+ 18.3348416591771 split increased to 2 itime 976838
+ itsplit 1
+Momenta zeroed out, time 195399.80
+ acceleration/energy drift too large 3.17811063228852
+ 10.7870331570982 split increased to 2 itime 977106
+ itsplit 1
+ acceleration/energy drift too large 4.92862625589482
+ 23.8578798752685 split increased to 2 itime 977170
+ itsplit 1
+ acceleration/energy drift too large 4.66969665273974
+ 20.0235150450412 split increased to 2 itime 977310
+ itsplit 1
+Momenta zeroed out, time 195599.80
+ acceleration/energy drift too large 6.31981451324586
+ 18.2365336412299 split increased to 2 itime 978272
+ itsplit 1
+Momenta zeroed out, time 195799.80
+ acceleration/energy drift too large 6.02385864576913
+ 39.7369547781909 split increased to 2 itime 979237
+ itsplit 1
+ acceleration/energy drift too large 4.40394897672679
+ 11.8116199504780 split increased to 2 itime 979464
+ itsplit 1
+Velocities reset to random values, time 195999.80
+Momenta zeroed out, time 195999.80
+ acceleration/energy drift too large 3.20450470934542
+ 11.0202686829428 split increased to 2 itime 980228
+ itsplit 1
+ acceleration/energy drift too large 6.38952607553736
+ 16.0594439300712 split increased to 2 itime 980684
+ itsplit 1
+Momenta zeroed out, time 196199.80
+ acceleration/energy drift too large 7.78804328892805
+ 26.8403339319769 split increased to 2 itime 981240
+ itsplit 1
+ acceleration/energy drift too large 1.24876306825915
+ 12.5056228934794 split increased to 2 itime 981241
+ itsplit 1
+ acceleration/energy drift too large 2.97302334832781
+ 23.2976270437425 split increased to 2 itime 981515
+ itsplit 1
+ acceleration/energy drift too large 12.8430012799935
+ 91.9115784193341 split increased to 2 itime 981690
+ itsplit 1
+ acceleration/energy drift too large 4.46719553686041
+ 11.8470758824116 split increased to 2 itime 981753
+ itsplit 1
+Momenta zeroed out, time 196399.80
+ acceleration/energy drift too large 4.88595885157546
+ 11.1275620737281 split increased to 2 itime 982273
+ itsplit 1
+ acceleration/energy drift too large 4.66343188472195
+ 10.0559671318158 split increased to 2 itime 982390
+ itsplit 1
+Momenta zeroed out, time 196599.80
+ acceleration/energy drift too large 4.37812318478980
+ 15.9928840505163 split increased to 2 itime 983203
+ itsplit 1
+ acceleration/energy drift too large 4.88738491703513
+ 23.2054105897283 split increased to 2 itime 983510
+ itsplit 1
+Momenta zeroed out, time 196799.80
+ acceleration/energy drift too large 3.10396152562834
+ 10.5529889771938 split increased to 2 itime 984510
+ itsplit 1
+ acceleration/energy drift too large 8.16197016949824
+ 29.4308822858313 split increased to 2 itime 984574
+ itsplit 1
+ acceleration/energy drift too large 2.91546058052582
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+ itsplit 1
+ acceleration/energy drift too large 6.30491878830703
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+ itsplit 1
+ acceleration/energy drift too large 3.75218786990871
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+ itsplit 1
+Momenta zeroed out, time 196999.80
+Momenta zeroed out, time 197199.80
+ acceleration/energy drift too large 5.59125203968435
+ 12.5047463643441 split increased to 2 itime 986040
+ itsplit 1
+ acceleration/energy drift too large 3.74699636242675
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+ itsplit 1
+ acceleration/energy drift too large 7.58817482583494
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+ itsplit 1
+Momenta zeroed out, time 197399.80
+ acceleration/energy drift too large 4.50513569594190
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+ itsplit 1
+ acceleration/energy drift too large 4.12571354746550
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+ itsplit 1
+ acceleration/energy drift too large 3.73572258866277
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+ itsplit 1
+ acceleration/energy drift too large 3.86609612898489
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+ itsplit 1
+ acceleration/energy drift too large 4.33560533849486
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+ itsplit 1
+Momenta zeroed out, time 197599.80
+Momenta zeroed out, time 197799.80
+ acceleration/energy drift too large 6.03135024983782
+ 12.6897391810652 split increased to 2 itime 989112
+ itsplit 1
+ acceleration/energy drift too large 3.57246750276514
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+ itsplit 1
+ acceleration/energy drift too large 5.42402302719850
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+ itsplit 1
+ acceleration/energy drift too large 4.65347438371249
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+ itsplit 1
+ acceleration/energy drift too large 10.4951462726573
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+ itsplit 1
+ acceleration/energy drift too large 10.9246413445477
+ 50.4393083850469 split increased to 2 itime 989853
+ itsplit 1
+ acceleration/energy drift too large 1.39062431519259
+ 10.4258916050211 split increased to 2 itime 989857
+ itsplit 1
+ acceleration/energy drift too large 5.77904595209665
+ 10.8940276262491 split increased to 2 itime 989916
+ itsplit 1
+Velocities reset to random values, time 197999.80
+Momenta zeroed out, time 197999.80
+ acceleration/energy drift too large 4.46906849845092
+ 20.3729615836489 split increased to 2 itime 990205
+ itsplit 1
+ acceleration/energy drift too large 5.18835691109561
+ 28.6834714208916 split increased to 2 itime 990385
+ itsplit 1
+ acceleration/energy drift too large 3.39012236527962
+ 13.5138582779323 split increased to 2 itime 990563
+ itsplit 1
+Momenta zeroed out, time 198199.80
+ acceleration/energy drift too large 11.8041769604181
+ 48.1890080589515 split increased to 2 itime 991651
+ itsplit 1
+Momenta zeroed out, time 198399.80
+ acceleration/energy drift too large 4.69647696027024
+ 11.4661766501422 split increased to 2 itime 992021
+ itsplit 1
+ acceleration/energy drift too large 3.22985644436729
+ 11.0861851403751 split increased to 2 itime 992055
+ itsplit 1
+ acceleration/energy drift too large 5.97452003820278
+ 21.5142460062306 split increased to 2 itime 992729
+ itsplit 1
+Momenta zeroed out, time 198599.80
+ acceleration/energy drift too large 9.93293988500426
+ 36.9250560109970 split increased to 2 itime 993581
+ itsplit 1
+Momenta zeroed out, time 198799.80
+ acceleration/energy drift too large 8.66867441550599
+ 31.0219190246367 split increased to 2 itime 994764
+ itsplit 1
+Momenta zeroed out, time 198999.80
+Momenta zeroed out, time 199199.80
+ acceleration/energy drift too large 6.68706033694623
+ 38.9379898859313 split increased to 2 itime 996714
+ itsplit 1
+Momenta zeroed out, time 199399.80
+Momenta zeroed out, time 199599.80
+ acceleration/energy drift too large 5.97110328198255
+ 24.1398449289532 split increased to 2 itime 998817
+ itsplit 1
+Momenta zeroed out, time 199799.80
+ acceleration/energy drift too large 3.29684564246782
+ 14.5404099772931 split increased to 2 itime 999661
+ itsplit 1
+Velocities reset to random values, time 199999.80
+Momenta zeroed out, time 199999.80
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 3.07957E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.26465E+02
+
+
+============================ End of MD calculation ===========================
projects / unres.git / blobdiff