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_82.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 = 82 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: 82 8200 main_MD> Size of nv and nvoiz: 82 8200 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 = 82 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> 9.2964344789842959E-003 -5.3966005324589100E-003 5.6890261106345562E-002 initial drift of cluster / NP1 for coalescence init> 0.27218605404426882 0.31035877340380097 0.31633647584211994 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9385250317672565E-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) -0.02013 -2.29009 2.72143 force_rgl> df(natom) 3.12382 2.78995 1.55303 preparo> THERMALIZATION PROCESS AT 324.42789155163990 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -208.68940915627499 2.6181633153666577 -211.30757247164163 3.7222061443176538E-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) 0.23406 0.50635 0.36277 force_rgl> df(natom) -0.96057 -0.83838 -0.58345 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -208.6893268 -211.6435654 2.9542386 -208.6903377 1.7595 285.6793 10.0000 -208.6910680 -211.9791392 3.2880712 -208.6904405 1.7595 287.1151 15.0000 -208.6909603 -211.8449782 3.1540179 -208.6904510 1.7595 289.1696 20.0000 -208.6895564 -211.6208775 2.9313212 -208.6903995 1.7595 288.3844 25.0000 -208.6907062 -211.7547821 3.0640759 -208.6904808 1.7595 288.9477 30.0000 -208.6904378 -211.7610449 3.0706071 -208.6903703 1.7595 287.6590 35.0000 -208.6904072 -211.4370982 2.7466911 -208.6902785 1.7595 286.4402 40.0000 -208.6900013 -211.7598544 3.0698532 -208.6904429 1.7595 287.7941 45.0000 -208.6906373 -211.8870738 3.1964365 -208.6905281 1.7595 289.2350 50.0000 -208.6914105 -212.0559083 3.3644978 -208.6906050 1.7595 289.8826 55.0000 -214.9902085 -214.9902085 0.0000000 -214.9286480 1.4290 2.8837 60.0000 -214.9902085 -214.9902085 0.0000000 -214.9902085 1.4257 0.0000 60.000000000000000 QUENCHING END FOR TPAR