Start reading THETA_PDB End reading THETA_PDB ====================MD calculation start==================== =================================== Timing =================================== MD calculations setup: 7.81250E-03 Energy & g =================================== Timing =================================== MD calculations setup: 3.90625E-03 Energy & g =================================== Timing =================================== MD calculations setup: 7.81250E-03 Energy & gradient evaluation: 3.65191E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 4.01066E+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: 7.81250E-03 Energy & gradient evaluation: 3.65598E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 4.01039E+02 ============================ End of MD calculation ===========================