main_MD> Reading input file read_input> Process type: quenching read_input> Input for metadynamics has been read read_input> Metadynamics has not been chosen. read_input> Reading initial positions fromtoQuench_36.xyz read_input> Finish reading initial positions read_input> Validating positions read_input> Initializing random number generator read_input> Checking program read_rgl> START READING FILE ../pot.pot read_rgl>> END READING FILE ../pot.pot READ_RGL>> atomic speciesAgAg imet1 4 imet2 4 READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999 read_rgl> PARAMETERS SELECTION FOR IMET1 :: Ag 4 ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999 p :: 10.850000000000000 q :: 3.1800000000000002 ATOMIC RADIUS :: 1.4450000999999999 choice_pot> values: frac = 0.12062503764379931 arete = 4.0870774781009569 choice_pot> mass is== 108.00000000000000 for elem1= read_input> ntipo1 = 36 ntipo2 = 0 read_input> Finish reading input main_MD> Allocating global variables main_MD> Number of outputs that will be created: 50 main_MD> Size of nv and nvoiz: 36 3600 main_MD> Size of nv and nvoiz: 36 3600 main_MD> Number of time-steps (npas) = 50000 main_MD> Number of CVs (num_cv) = 1 main_MD> Max allowed number of atoms = 2900 main_MD> Max number of atoms = 36 main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance main_MD> collvar_wanted = F main_MD> INPUT AND POTENTIAL FILE READING IS DONE main_MD> THERMALIZATION IS STARTING init> 0.15939332030210332 -5.7917139379415040E-002 -0.23350727009368910 initial drift of cluster / NP1 for coalescence init> 0.39544482711283718 0.31784873580197598 0.23736774923040393 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9971039134319452E-003 preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084 preparo> END t=0 TIME STEP force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -0.06215 -1.46152 1.07492 force_rgl> df(natom) -1.78202 -1.04489 1.87787 preparo> THERMALIZATION PROCESS AT 345.89611054347193 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -87.634358221275079 1.5118000617137208 -89.146158282988793 3.7419908255944005E-004 preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE main_MD> Time-loop is starting for quenching main_MD> Now the computation of EXECUTION TIME starts force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 1.32854 1.02350 1.41248 force_rgl> df(natom) 2.47205 1.00108 1.23522 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -87.6333934 -88.8590930 1.2256996 -87.6336877 1.7029 302.1113 10.0000 -87.6331784 -89.0899067 1.4567282 -87.6337790 1.7029 311.0640 15.0000 -87.6340952 -89.2129223 1.5788270 -87.6337880 1.7029 305.3854 20.0000 -87.6335811 -89.0058749 1.3722938 -87.6337044 1.7029 297.7479 25.0000 -87.6341945 -89.3059491 1.6717545 -87.6337790 1.7029 305.0960 30.0000 -87.6339901 -89.1429553 1.5089652 -87.6337843 1.7029 310.2855 35.0000 -87.6327172 -88.7116864 1.0789692 -87.6337104 1.7029 309.7347 40.0000 -87.6338337 -89.0987001 1.4648664 -87.6337897 1.7029 302.1030 45.0000 -87.6339309 -89.1984533 1.5645224 -87.6337689 1.7029 309.8920 50.0000 -87.6336923 -88.9850468 1.3513545 -87.6337067 1.7029 306.8395 55.0000 -90.5495565 -90.5495755 0.0000190 -90.4995608 1.4400 3.6080 60.0000 -90.5498843 -90.5498848 0.0000005 -90.5498046 1.4354 0.0013 65.0000 -90.5498912 -90.5498912 0.0000000 -90.5498896 1.4354 0.0000 70.0000 -90.5498914 -90.5498914 0.0000000 -90.5498913 1.4354 0.0000 70.000000000000000 QUENCHING END FOR TPAR