--- /dev/null
+====================MD calculation start====================
+Momenta zeroed out, time 99.90
+Momenta zeroed out, time 199.90
+Momenta zeroed out, time 299.90
+Momenta zeroed out, time 399.90
+Momenta zeroed out, time 499.90
+Momenta zeroed out, time 599.90
+Momenta zeroed out, time 699.90
+Momenta zeroed out, time 799.90
+Momenta zeroed out, time 899.90
+Velocities reset to random values, time 999.90
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+Momenta zeroed out, time 1199.90
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+ acceleration/energy drift too large 15.030Momenta zeroed out, time 1699.90
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+Momenta zeroed out, time 1899.90
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+Momenta zeroed out, time 3399.90
+ acceleration/energy drift too large 10.8419463548504
+ 13.0028622840329 split increased to 2 itime 34735
+ itsplit 1
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+Momenta zeroed out, time 8099.90
+ acceleration/energy drift too large 10.4510216742182
+ 33.6134182993920 split increased to Momenta zeroed out, time 8099.90
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+Velocities reset to random values, time 9999.90
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+Momenta zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time 11899.90
+Velocities reset to random values, time 11999.90
+Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta zeroed out, time 12699.90
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+Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta zeroed out, time 13699.90
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+ acceleration/energy drift too large 10.7392559950983
+ 18.8763756991492 split increased to 2 itime 231267
+ itsplit 1
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+ acceleration/energy drift too large 16.8385519363776
+ 23.8103553668110 split increased to 2 itime 281760
+ itsplit 1
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+ acceleration/energy drift too large 10.8763026044751
+ 13.8419707872511 split increased to 2 itime 342553
+ itsplit 1
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+ acceleration/energy drift too large 14.2514662479387
+ 19.9974723546334 split increased to 2 itime 439651
+ itsplit 1
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+ acceleration/energy drift too large 5.88578703999204
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+ itsplit 1
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+ acceleration/energy drift too large 5.74118683160867
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+ itsplit 1
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+ acceleration/energy drift too large 11.4247690173388
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+ itsplit 1
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+ acceleration/energy drift too large 15.1333986044294
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+ itsplit 1
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+ acceleration/energy drift too large 6.93225730799773
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+ acceleration/energy drift too large 10.5618881829441
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+ itsplit 1
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+ acceleration/energy drift too large 6.13569716502020
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+ acceleration/energy drift too large 10.3879357431735
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+ acceleration/energy drift too large 9.06007402796256
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+ acceleration/energy drift too large 7.52281367786442
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+Momenta zeroed out, time 98499.90
+Momenta zeroed out, time 98599.90
+Momenta zeroed out, time 98699.90
+Momenta zeroed out, time 98799.90
+Momenta zeroed out, time 98899.90
+Velocities reset to random values, time 98999.90
+Momenta zeroed out, time 98999.90
+Momenta zeroed out, time 99099.90
+Momenta zeroed out, time 99199.90
+Momenta zeroed out, time 99299.90
+Momenta zeroed out, time 99399.90
+Momenta zeroed out, time 99499.90
+Momenta zeroed out, time 99599.90
+Momenta zeroed out, time 99699.90
+Momenta zeroed out, time 99799.90
+Momenta zeroed out, time 99899.90
+Velocities reset to random values, time 99999.90
+Momenta zeroed out, time 99999.90
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.15508E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.34906E+02
+
+
+============================ End of MD calculation ===========================
+setup: 0.00000E+00
+ MD steps: 3.28938E+02
+
+
+============================ End of MD calculation ===========================
+ 10.2724657242954 split increased to 2 itime Velocities reset to random values, time 98999.90
+Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta zeroed out, time 99699.90
+Momenta zeroed out, time 99799.90
+Momenta zeroed out, time 99899.90
+Velocities reset to random values, time 99999.90
+Momenta zeroed out, time 99999.90
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 3.10734E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.31125E+02
+
+
+============================ End of MD calculation ===========================
+t, time 99399.90
+Momenta zeroed out, time 99499.90
+Momenta zeroed out, time 99599.90
+Momenta zeroed out, time 99699.90
+Momenta zeroed out, time 99799.90
+Momenta zeroed out, time 99899.90
+Velocities reset to random values, time 99999.90
+Momenta zeroed out, time 99999.90
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.10289E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.30230E+02
+
+
+============================ End of MD calculation ===========================
projects / unres.git / blobdiff