1 Start reading THETA_PDB
3 ====================MD calculation start====================
6 =================================== Timing ===================================
8 MD calculations setup: 7.81250E-03
11 =================================== Timing ===================================
13 MD calculations setup: 3.90625E-03
16 =================================== Timing ===================================
18 MD calculations setup: 7.81250E-03
19 Energy & gradient evaluation: 3.65191E+02
20 Stochastic MD setup: 0.00000E+00
21 Stochastic MD step setup: 0.00000E+00
25 ============================ End of MD calculation ===========================
28 acceleration/energy drift too large 27.4977072988832
29 1.36546838457155 split increased to 2 itime 230758
31 acceleration/energy drift too large 20.9670146447007
32 1.19828492589849 split increased to 2 itime 230876
34 acceleration/energy drift too large 27.4818724358927
35 7.71268807283015 split increased to 4 itime 230876
37 acceleration/energy drift too large 219.704403430905
38 196.269478505049 split increased to 2 itime 943693
40 acceleration/energy drift too large 40.5667695249424
41 27.1971132730472 split increased to 4 itime 943693
43 acceleration/energy drift too large 51.2152914615204
44 168.176213436668 split increased to 8 itime 943693
46 acceleration/energy drift too large 11.2385501576524
47 32.1329204859029 split increased to 16 itime 943693
49 acceleration/energy drift too large 3.92508751151368
50 15.6879080766113 split increased to 32 itime 943693
54 =================================== Timing ===================================
56 MD calculations setup: 7.81250E-03
57 Energy & gradient evaluation: 3.65598E+02
58 Stochastic MD setup: 0.00000E+00
59 Stochastic MD step setup: 0.00000E+00
63 ============================ End of MD calculation ===========================