1 Nose-Hoover bath calculation
2 Mol.Phys. 87 1117 (1996) Martyna et al.
6 ====================MD calculation start====================
8 acceleration/energy drift too large 9.06655197720034
9 10.7923240536629 split increased to 2 itime 41000
11 acceleration/energy drift too large 14.1702378665510
12 23.4146643212877 split increased to 2 itime 486977
14 acceleration/energy drift too large 11.8034214704826
15 13.4825798934335 split increased to 2 itime 544873
17 acceleration/energy drift too large 20.1896025319949
18 37.9699984717193 split increased to 2 itime 556931
20 acceleration/energy drift too large 12.7516988587262
21 16.2353197595920 split increased to 2 itime 573882
23 acceleration/energy drift too large 11.3552935569196
24 14.6875844961570 split increased to 2 itime 576231
26 acceleration/energy drift too large 10.4521247800619
27 13.7962133349758 split increased to 2 itime 715845
29 acceleration/energy drift too large 11.2008473962832
30 15.2047597342713 split increased to 2 itime 735555
32 acceleration/energy drift too large 7.77295453001846
33 10.4253994959868 split increased to 2 itime 963671
37 =================================== Timing ===================================
39 MD calculations setup: 1.56250E-02
40 Energy & gradient evaluation: 3.09262E+02
41 Stochastic MD setup: 0.00000E+00
42 Stochastic MD step setup: 0.00000E+00
46 ============================ End of MD calculation ===========================
51 =================================== Timing ===================================
53 MD calculations setup: 3.90625E-03
54 Energy & gradient evaluation: 3.07613E+02
55 Stochastic MD setup: 0.00000E+00
56 Stochastic MD step setup: 0.00000E+00
60 ============================ End of MD calculation ===========================
63 acceleration/energy drift too large 5.95899406473204
64 11.8424315919793 split increased to 2 itime 988981
68 =================================== Timing ===================================
70 MD calculations setup: 3.90625E-03
73 =================================== Timing ===================================
75 MD calculations setup: 7.81250E-03
78 =================================== Timing ===================================
80 MD calculations setup: 3.90625E-03
81 Energy & gradient evaluation: 3.14043E+02
82 Stochastic MD setup: 0.00000E+00
83 Stochastic MD step setup: 0.00000E+00
87 ============================ End of MD calculation ===========================