====================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 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 ============================ End of MD calculation ===========================