====================MD calculation start====================
- acceleration/energy drift too large 33.4751872461861
- 1.38691404383669 split increased to 2 itime 166636
- itsplit 1
- acceleration/energy drift too large 20.2890583963300
- 1.18867876602111 split increased to 2 itime 182714
- itsplit 1
- acceleration/energy drift too large 20.6699218634773
- 1.18574720208309 split increased to 2 itime 238523
- itsplit 1
- acceleration/energy drift too large 23.8278945229627
- 0.923608750719812 split increased to 2 itime 272726
- itsplit 1
- acceleration/energy drift too large 35.4729437633830
- 1.88112303096758 split increased to 2 itime 367586
- itsplit 1
- acceleration/energy drift too large 41.2306778634402
- 1.56338130844387 split increased to 2 itime 439413
- itsplit 1
- acceleration/energy drift too large 20.4588124627796
- 0.720944803924687 split increased to 2 itime 487024
- itsplit 1
- acceleration/energy drift too large 28.4695243734328
- 2.05737326191522 split increased to 2 itime 487025
- itsplit 1
- acceleration/energy drift too large 21.8314781110461
- 3.14623684545060 split increased to 2 itime 539618
- itsplit 1
- acceleration/energy drift too large 23.8953514154246
- 0.723699824413302 split increased to 2 itime 539838
- itsplit 1
- acceleration/energy drift too large 22.0020599857867
- 0.892869142543182 split increased to 2 itime 635110
- itsplit 1
- acceleration/energy drift too large 20.5331394431019
- 1.31601847767160 split increased to 2 itime 678541
- itsplit 1
- acceleration/energy drift too large 22.9848227656450
- 0.647540416171181 split increased to 2 itime 708066
- itsplit 1
- acceleration/energy drift too large 25.0162156562018
- 1.04795930695230 split increased to 2 itime 709650
- itsplit 1
- acceleration/energy drift too large 44.3224791137547
- 1.68588717052449 split increased to 2 itime 800155
- itsplit 1
- acceleration/energy drift too large 25.9586027154641
- 1.14102074935945 split increased to 2 itime 812029
- itsplit 1
- acceleration/energy drift too large 33.2466826301064
- 1.00876559858637 split increased to 2 itime 892115
- itsplit 1
- acceleration/energy drift too large 164.003664699874
- 20.5145028875856 split increased to 2 itime 930145
- itsplit 1
=================================== Timing ===================================
- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 3.49918E+02
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 3.85902E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.50855E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.79402E+02
-
-
-============================ End of MD calculation ===========================
- 7.81250E-03
- Energy & gradient evaluation: 3.47789E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.76191E+02
-
-
-============================ End of MD calculation ===========================
- 942496
- itsplit 1
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.55586E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.84367E+02
-
-
-============================ End of MD calculation ===========================
- 1.17188E-02
- Energy & gradient evaluation: 3.50984E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.79457E+02
-
-
-============================ End of MD calculation ===========================
- 948974
- itsplit 1
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.50109E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.78668E+02
-
-
-============================ End of MD calculation ===========================
- 976274
- itsplit 1
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 3.53207E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.82863E+02
+ MD steps: 4.19297E+02
============================ End of MD calculation ===========================