X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FNose_Hoover%2Fff_gab%2Ffort.2;h=903e714ba8cbebd8d20aa9de3c34a23d453d2324;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=e6b02d8ec1535557d2514d9c195b03697af7ba2b;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2 b/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2 index e6b02d8..903e714 100644 --- a/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2 +++ b/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2 @@ -4,64 +4,82 @@ NVT-XI-RESPA algorithm Temperature: 300.00000 Q = 1.00000 ====================MD calculation start==================== - H0= 119.247741900708 - acceleration/energy drift too large 9.06655197720034 - 10.7923240536629 split increased to 2 itime 41000 + H0= 119.305046857993 + acceleration/energy drift too large 15.2067733461589 + 24.1590514733919 split increased to 2 itime 121547 itsplit 1 - acceleration/energy drift too large 14.1702378665510 - 23.4146643212877 split increased to 2 itime 486977 + acceleration/energy drift too large 9.77195488854190 + 13.0270311627621 split increased to 2 itime 148351 itsplit 1 - acceleration/energy drift too large 11.8034214704826 - 13.4825798934335 split increased to 2 itime 544873 + acceleration/energy drift too large 6.27617580427996 + 14.1974306984564 split increased to 2 itime 245186 itsplit 1 - acceleration/energy drift too large 20.1896025319949 - 37.9699984717193 split increased to 2 itime 556931 + acceleration/energy drift too large 12.3539187633796 + 13.6550848779044 split increased to 2 itime 463003 itsplit 1 - acceleration/energy drift too large 12.7516988587262 - 16.2353197595920 split increased to 2 itime 573882 + acceleration/energy drift too large 10.0542894238383 + 10.3399644061840 split increased to 2 itime 502768 itsplit 1 - acceleration/energy drift too large 11.3552935569196 - 14.6875844961570 split increased to 2 itime 576231 + acceleration/energy drift too large 9.72874506628009 + 10.8846403813310 split increased to 2 itime 572959 itsplit 1 - acceleration/energy drift too large 10.4521247800619 - 13.7962133349758 split increased to 2 itime 715845 + acceleration/energy drift too large 10.3469568847892 + 13.2690838961548 split increased to 2 itime 634437 itsplit 1 - acceleration/energy drift too large 11.2008473962832 - 15.2047597342713 split increased to 2 itime 735555 + acceleration/energy drift too large 14.6581090295624 + 20.0668223479912 split increased to 2 itime 695391 itsplit 1 - acceleration/energy drift too large 7.77295453001846 - 10.4253994959868 split increased to 2 itime 963671 + acceleration/energy drift too large 20.9764572567146 + 72.7521645121852 split increased to 2 itime 809494 + itsplit 1 + acceleration/energy drift too large 10.2561612885381 + 12.0317020720409 split increased to 2 itime 816990 + itsplit 1 + acceleration/energy drift too large 11.5687892707697 + 15.4940739102760 split increased to 2 itime 884896 itsplit 1 =================================== Timing =================================== - MD calculations setup: 1.56250E-02 - Energy & gradient evaluation: 3.09262E+02 + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.79230E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 3.28098E+02 + MD steps: 4.15566E+02 ============================ End of MD calculation =========================== - 941315 +setup: 0.00000E+00 + acceleration/energy drift too large 10.5303880922576 + 14.8515487757570 split increased to 2 itime 993683 itsplit 1 =================================== Timing =================================== MD calculations setup: 3.90625E-03 - Energy & gradient evaluation: 3.07613E+02 + Energy & gr +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.80719E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 3.27312E+02 + MD steps: 4.18730E+02 ============================ End of MD calculation =========================== - 953824 + 903576 + itsplit 1 + acceleration/energy drift too large 8.96776591616942 + 10.0218051401799 split increased to 2 itime 918645 itsplit 1 - acceleration/energy drift too large 5.95899406473204 - 11.8424315919793 split increased to 2 itime 988981 + acceleration/energy drift too large 8.45986785146707 + 11.5635886527857 split increased to 2 itime 946862 + itsplit 1 + acceleration/energy drift too large 11.1170791267258 + 15.4436856240087 split increased to 2 itime 987382 itsplit 1 @@ -72,16 +90,11 @@ NVT-XI-RESPA algorithm =================================== Timing =================================== - MD calculations setup: 7.81250E-03 - Energy & g - -=================================== Timing =================================== - MD calculations setup: 3.90625E-03 - Energy & gradient evaluation: 3.14043E+02 + Energy & gradient evaluation: 3.81742E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 3.33840E+02 + MD steps: 4.20125E+02 ============================ End of MD calculation ===========================