+++ /dev/null
- Start reading THETA_PDB
- End reading THETA_PDB
-====================MD calculation start====================
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 3.56293E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 1.56250E-02
- Energy & gradient evaluation: 3.57957E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.85562E+02
-
-
-============================ End of MD calculation ===========================
- 230756
- itsplit 2
- acceleration/energy drift too large 27.4977072988832
- 1.36546838457155 split increased to 2 itime 230758
- itsplit 1
- acceleration/energy drift too large 20.9670146447007
- 1.19828492589849 split increased to 2 itime 230876
- itsplit 1
- acceleration/energy drift too large 27.4818724358927
- 7.71268807283015 split increased to 4 itime 230876
- itsplit 1
- acceleration/energy drift too large 219.704403430905
- 196.269478505049 split increased to 2 itime 943693
- itsplit 1
- acceleration/energy drift too large 40.5667695249424
- 27.1971132730472 split increased to 4 itime 943693
- itsplit 2
- acceleration/energy drift too large 51.2152914615204
- 168.176213436668 split increased to 8 itime 943693
- itsplit 3
- acceleration/energy drift too large 11.2385501576524
- 32.1329204859029 split increased to 16 itime 943693
- itsplit 6
- acceleration/energy drift too large 3.92508751151368
- 15.6879080766113 split increased to 32 itime 943693
- itsplit 11
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 1.95312E-02
- Energy & gradient evaluation: 3.56824E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.84301E+02
-
-
-============================ End of MD calculation ===========================