1 ====================MD calculation start====================
2 acceleration/energy drift too large 33.4751872461861
3 1.38691404383669 split increased to 2 itime 166636
5 acceleration/energy drift too large 20.2890583963300
6 1.18867876602111 split increased to 2 itime 182714
8 acceleration/energy drift too large 20.6699218634773
9 1.18574720208309 split increased to 2 itime 238523
11 acceleration/energy drift too large 23.8278945229627
12 0.923608750719812 split increased to 2 itime 272726
14 acceleration/energy drift too large 35.4729437633830
15 1.88112303096758 split increased to 2 itime 367586
17 acceleration/energy drift too large 41.2306778634402
18 1.56338130844387 split increased to 2 itime 439413
20 acceleration/energy drift too large 20.4588124627796
21 0.720944803924687 split increased to 2 itime 487024
23 acceleration/energy drift too large 28.4695243734328
24 2.05737326191522 split increased to 2 itime 487025
26 acceleration/energy drift too large 21.8314781110461
27 3.14623684545060 split increased to 2 itime 539618
29 acceleration/energy drift too large 23.8953514154246
30 0.723699824413302 split increased to 2 itime 539838
32 acceleration/energy drift too large 22.0020599857867
33 0.892869142543182 split increased to 2 itime 635110
35 acceleration/energy drift too large 20.5331394431019
36 1.31601847767160 split increased to 2 itime 678541
38 acceleration/energy drift too large 22.9848227656450
39 0.647540416171181 split increased to 2 itime 708066
41 acceleration/energy drift too large 25.0162156562018
42 1.04795930695230 split increased to 2 itime 709650
44 acceleration/energy drift too large 44.3224791137547
45 1.68588717052449 split increased to 2 itime 800155
47 acceleration/energy drift too large 25.9586027154641
48 1.14102074935945 split increased to 2 itime 812029
50 acceleration/energy drift too large 33.2466826301064
51 1.00876559858637 split increased to 2 itime 892115
53 acceleration/energy drift too large 164.003664699874
54 20.5145028875856 split increased to 2 itime 930145
58 =================================== Timing ===================================
60 MD calculations setup: 1.17188E-02
61 Energy & gradient evaluation: 3.49918E+02
62 Stochastic MD setup: 0.00000E+00
63 Stochastic MD step setup: 0.00000E+00
66 =================================== Timing ===================================
68 MD calculations setup: 7.81250E-03
69 Energy & gradient evaluation: 3.50855E+02
70 Stochastic MD setup: 0.00000E+00
71 Stochastic MD step setup: 0.00000E+00
75 ============================ End of MD calculation ===========================
77 Energy & gradient evaluation: 3.47789E+02
78 Stochastic MD setup: 0.00000E+00
79 Stochastic MD step setup: 0.00000E+00
83 ============================ End of MD calculation ===========================
88 =================================== Timing ===================================
90 MD calculations setup: 7.81250E-03
91 Energy & gradient evaluation: 3.55586E+02
92 Stochastic MD setup: 0.00000E+00
93 Stochastic MD step setup: 0.00000E+00
97 ============================ End of MD calculation ===========================
99 Energy & gradient evaluation: 3.50984E+02
100 Stochastic MD setup: 0.00000E+00
101 Stochastic MD step setup: 0.00000E+00
102 MD steps: 3.79457E+02
105 ============================ End of MD calculation ===========================
110 =================================== Timing ===================================
112 MD calculations setup: 7.81250E-03
113 Energy & gradient evaluation: 3.50109E+02
114 Stochastic MD setup: 0.00000E+00
115 Stochastic MD step setup: 0.00000E+00
116 MD steps: 3.78668E+02
119 ============================ End of MD calculation ===========================
124 =================================== Timing ===================================
126 MD calculations setup: 1.17188E-02
127 Energy & gradient evaluation: 3.53207E+02
128 Stochastic MD setup: 0.00000E+00
129 Stochastic MD step setup: 0.00000E+00
130 MD steps: 3.82863E+02
133 ============================ End of MD calculation ===========================