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= 119.247741900708 acceleration/energy drift too large 9.06655197720034 10.7923240536629 split increased to 2 itime 41000 itsplit 1 acceleration/energy drift too large 14.1702378665510 23.4146643212877 split increased to 2 itime 486977 itsplit 1 acceleration/energy drift too large 11.8034214704826 13.4825798934335 split increased to 2 itime 544873 itsplit 1 acceleration/energy drift too large 20.1896025319949 37.9699984717193 split increased to 2 itime 556931 itsplit 1 acceleration/energy drift too large 12.7516988587262 16.2353197595920 split increased to 2 itime 573882 itsplit 1 acceleration/energy drift too large 11.3552935569196 14.6875844961570 split increased to 2 itime 576231 itsplit 1 acceleration/energy drift too large 10.4521247800619 13.7962133349758 split increased to 2 itime 715845 itsplit 1 acceleration/energy drift too large 11.2008473962832 15.2047597342713 split increased to 2 itime 735555 itsplit 1 acceleration/energy drift too large 7.77295453001846 10.4253994959868 split increased to 2 itime 963671 itsplit 1 =================================== Timing =================================== MD calculations setup: 1.56250E-02 Energy & gradient evaluation: 3.09262E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.28098E+02 ============================ End of MD calculation =========================== 941315 itsplit 1 =================================== Timing =================================== MD calculations setup: 3.90625E-03 Energy & gradient evaluation: 3.07613E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.27312E+02 ============================ End of MD calculation =========================== 953824 itsplit 1 acceleration/energy drift too large 5.95899406473204 11.8424315919793 split increased to 2 itime 988981 itsplit 1 =================================== Timing =================================== MD calculations setup: 3.90625E-03 Energy & g =================================== Timing =================================== MD calculations setup: 7.81250E-03 Energy & g =================================== Timing =================================== MD calculations setup: 3.90625E-03 Energy & gradient evaluation: 3.14043E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.33840E+02 ============================ End of MD calculation ===========================