Nose-Hoover bath calculation Mol.Phys. 87 1117 (1996) Martyna et al. NVT-XI-RESPA algorithm Temperature: 300.00000 Q = 1.00000 ====================MD calculation start==================== H0= 119.305046857993 acceleration/energy drift too large 15.2067733461589 24.1590514733919 split increased to 2 itime 121547 itsplit 1 acceleration/energy drift too large 9.77195488854190 13.0270311627621 split increased to 2 itime 148351 itsplit 1 acceleration/energy drift too large 6.27617580427996 14.1974306984564 split increased to 2 itime 245186 itsplit 1 acceleration/energy drift too large 12.3539187633796 13.6550848779044 split increased to 2 itime 463003 itsplit 1 acceleration/energy drift too large 10.0542894238383 10.3399644061840 split increased to 2 itime 502768 itsplit 1 acceleration/energy drift too large 9.72874506628009 10.8846403813310 split increased to 2 itime 572959 itsplit 1 acceleration/energy drift too large 10.3469568847892 13.2690838961548 split increased to 2 itime 634437 itsplit 1 acceleration/energy drift too large 14.6581090295624 20.0668223479912 split increased to 2 itime 695391 itsplit 1 acceleration/energy drift too large 20.9764572567146 72.7521645121852 split increased to 2 itime 809494 itsplit 1 acceleration/energy drift too large 10.2561612885381 12.0317020720409 split increased to 2 itime 816990 itsplit 1 acceleration/energy drift too large 11.5687892707697 15.4940739102760 split increased to 2 itime 884896 itsplit 1 =================================== Timing =================================== MD calculations setup: 7.81250E-03 Energy & gradient evaluation: 3.79230E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 4.15566E+02 ============================ End of MD calculation =========================== setup: 0.00000E+00 acceleration/energy drift too large 10.5303880922576 14.8515487757570 split increased to 2 itime 993683 itsplit 1 =================================== Timing =================================== MD calculations setup: 3.90625E-03 Energy & gr =================================== Timing =================================== MD calculations setup: 7.81250E-03 Energy & gradient evaluation: 3.80719E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 4.18730E+02 ============================ End of MD calculation =========================== 903576 itsplit 1 acceleration/energy drift too large 8.96776591616942 10.0218051401799 split increased to 2 itime 918645 itsplit 1 acceleration/energy drift too large 8.45986785146707 11.5635886527857 split increased to 2 itime 946862 itsplit 1 acceleration/energy drift too large 11.1170791267258 15.4436856240087 split increased to 2 itime 987382 itsplit 1 =================================== Timing =================================== MD calculations setup: 3.90625E-03 Energy & g =================================== Timing =================================== MD calculations setup: 3.90625E-03 Energy & gradient evaluation: 3.81742E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 4.20125E+02 ============================ End of MD calculation ===========================