1 Nose-Hoover bath calculation
2 Mol.Phys. 87 1117 (1996) Martyna et al.
6 ====================MD calculation start====================
8 acceleration/energy drift too large 15.2067733461589
9 24.1590514733919 split increased to 2 itime 121547
11 acceleration/energy drift too large 9.77195488854190
12 13.0270311627621 split increased to 2 itime 148351
14 acceleration/energy drift too large 6.27617580427996
15 14.1974306984564 split increased to 2 itime 245186
17 acceleration/energy drift too large 12.3539187633796
18 13.6550848779044 split increased to 2 itime 463003
20 acceleration/energy drift too large 10.0542894238383
21 10.3399644061840 split increased to 2 itime 502768
23 acceleration/energy drift too large 9.72874506628009
24 10.8846403813310 split increased to 2 itime 572959
26 acceleration/energy drift too large 10.3469568847892
27 13.2690838961548 split increased to 2 itime 634437
29 acceleration/energy drift too large 14.6581090295624
30 20.0668223479912 split increased to 2 itime 695391
32 acceleration/energy drift too large 20.9764572567146
33 72.7521645121852 split increased to 2 itime 809494
35 acceleration/energy drift too large 10.2561612885381
36 12.0317020720409 split increased to 2 itime 816990
38 acceleration/energy drift too large 11.5687892707697
39 15.4940739102760 split increased to 2 itime 884896
43 =================================== Timing ===================================
45 MD calculations setup: 7.81250E-03
46 Energy & gradient evaluation: 3.79230E+02
47 Stochastic MD setup: 0.00000E+00
48 Stochastic MD step setup: 0.00000E+00
52 ============================ End of MD calculation ===========================
54 acceleration/energy drift too large 10.5303880922576
55 14.8515487757570 split increased to 2 itime 993683
59 =================================== Timing ===================================
61 MD calculations setup: 3.90625E-03
63 =================================== Timing ===================================
65 MD calculations setup: 7.81250E-03
66 Energy & gradient evaluation: 3.80719E+02
67 Stochastic MD setup: 0.00000E+00
68 Stochastic MD step setup: 0.00000E+00
72 ============================ End of MD calculation ===========================
75 acceleration/energy drift too large 8.96776591616942
76 10.0218051401799 split increased to 2 itime 918645
78 acceleration/energy drift too large 8.45986785146707
79 11.5635886527857 split increased to 2 itime 946862
81 acceleration/energy drift too large 11.1170791267258
82 15.4436856240087 split increased to 2 itime 987382
86 =================================== Timing ===================================
88 MD calculations setup: 3.90625E-03
91 =================================== Timing ===================================
93 MD calculations setup: 3.90625E-03
94 Energy & gradient evaluation: 3.81742E+02
95 Stochastic MD setup: 0.00000E+00
96 Stochastic MD step setup: 0.00000E+00
100 ============================ End of MD calculation ===========================