X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2Ffort.2;fp=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2Ffort.2;h=dfde82d79526c47089e0654698252884e201241b;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=34377294ff3c109b84c81497d3ea115e2183c43c;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 b/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 index 3437729..dfde82d 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 @@ -1,133 +1,13 @@ ====================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 ===========================