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_38.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 = 38 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: 38 3800 main_MD> Size of nv and nvoiz: 38 3800 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 = 38 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> -2.0962470699094269E-002 -0.13924263831097244 -0.14680725978242598 initial drift of cluster / NP1 for coalescence init> 0.37115593867578417 0.35311883327014454 0.32381322589140504 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9025121427822937E-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) -0.51932 1.04477 -1.87698 force_rgl> df(natom) 3.38400 -2.07231 -0.80848 preparo> THERMALIZATION PROCESS AT 314.57251313876094 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -93.357362524732579 1.4959186076941422 -94.853281132426716 3.6378441268183014E-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) 0.24986 -0.02961 0.23890 force_rgl> df(natom) -1.54409 -0.66065 -1.10015 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -93.3569377 -94.7639419 1.4070042 -93.3573108 1.6582 302.7563 10.0000 -93.3572173 -94.9048757 1.5476583 -93.3573673 1.6582 302.7451 15.0000 -93.3578325 -94.9451913 1.5873588 -93.3573640 1.6582 302.5868 20.0000 -93.3568144 -94.5926602 1.2358458 -93.3572724 1.6582 300.1582 25.0000 -93.3574921 -94.9265969 1.5691048 -93.3573380 1.6582 302.1880 30.0000 -93.3572990 -94.7053326 1.3480336 -93.3573344 1.6582 302.6270 35.0000 -93.3574176 -94.8405322 1.4831146 -93.3573454 1.6582 301.1663 40.0000 -93.3567172 -94.7124579 1.3557408 -93.3572904 1.6582 301.1584 45.0000 -93.3572021 -94.8880902 1.5308881 -93.3572991 1.6582 300.3827 50.0000 -93.3574894 -94.8540602 1.4965708 -93.3572786 1.6582 302.1333 55.0000 -96.2443918 -96.2443918 0.0000000 -96.2092097 1.4059 3.1087 60.0000 -96.2443918 -96.2443918 0.0000000 -96.2443918 1.4028 0.0000 60.000000000000000 QUENCHING END FOR TPAR