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_100.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 = 100 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: 100 10000 main_MD> Size of nv and nvoiz: 100 10000 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 = 100 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> 5.7143575595454479E-002 -3.2408126038071430E-002 -9.1614149957216284E-002 initial drift of cluster / NP1 for coalescence init> 0.34661634649712347 0.35182407310747238 0.34190530143806969 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7836808691988246E-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) 1.56432 -1.68086 -2.53591 force_rgl> df(natom) 0.98375 3.16106 -0.37100 preparo> THERMALIZATION PROCESS AT 276.05438228582830 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -256.84938441322373 3.6421411962876489 -260.49152560951137 3.7134115604185399E-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) 1.77084 1.72019 1.68823 force_rgl> df(natom) -0.22616 0.03570 1.32502 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -256.8483139 -260.3221680 3.4738541 -256.8487449 1.7708 277.8698 10.0000 -256.8496248 -260.6832439 3.8336191 -256.8487803 1.7708 278.6324 15.0000 -256.8491539 -260.5528481 3.7036942 -256.8487984 1.7708 278.4038 20.0000 -256.8477143 -260.4036159 3.5559016 -256.8487181 1.7708 277.7522 25.0000 -256.8494440 -260.7055796 3.8561356 -256.8487963 1.7708 278.8504 30.0000 -256.8465828 -260.0436730 3.1970903 -256.8488121 1.7708 278.5037 35.0000 -256.8483504 -260.2901537 3.4418033 -256.8487503 1.7708 278.3702 40.0000 -256.8480594 -260.2604611 3.4124017 -256.8487155 1.7708 277.5764 45.0000 -256.8482009 -260.2597468 3.4115459 -256.8488982 1.7708 278.3633 50.0000 -256.8474476 -260.0674592 3.2200116 -256.8487383 1.7708 277.9534 55.0000 -264.1822294 -264.1822294 0.0000000 -264.0877610 1.4348 3.3275 60.0000 -264.1822294 -264.1822294 0.0000000 -264.1822294 1.4304 0.0000 60.000000000000000 QUENCHING END FOR TPAR