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_44.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 = 44 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: 44 4400 main_MD> Size of nv and nvoiz: 44 4400 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 = 44 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> -8.7214723855763316E-004 -0.13775451730170571 -9.7814425886978473E-002 initial drift of cluster / NP1 for coalescence init> 0.37963250186154957 0.35744030685168943 0.33305608358507643 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8811862729788730E-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) -0.10636 0.09553 -1.36426 force_rgl> df(natom) 0.20770 1.43022 2.17526 preparo> THERMALIZATION PROCESS AT 308.06948540439703 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -108.68705629956308 1.6138129013211069 -110.30086920088419 3.6843543010292091E-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) -2.31659 -0.60919 -1.72316 force_rgl> df(natom) 0.94113 1.78797 2.02167 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -108.6856379 -109.9615937 1.2759559 -108.6867401 1.6940 273.6443 10.0000 -108.6870950 -110.2811853 1.5940904 -108.6867609 1.6940 276.5866 15.0000 -108.6863330 -110.2613138 1.5749808 -108.6868006 1.6940 272.9662 20.0000 -108.6869993 -110.2212516 1.5342522 -108.6867562 1.6940 278.5515 25.0000 -108.6856262 -109.9857292 1.3001030 -108.6868349 1.6940 275.2399 30.0000 -108.6872578 -110.4308311 1.7435733 -108.6867029 1.6940 277.0618 35.0000 -108.6864327 -110.0734904 1.3870577 -108.6867678 1.6940 278.5553 40.0000 -108.6872349 -110.3348631 1.6476282 -108.6867032 1.6940 276.5389 45.0000 -108.6864147 -110.3395187 1.6531040 -108.6867586 1.6940 275.3783 50.0000 -108.6869383 -110.2893237 1.6023854 -108.6866410 1.6940 271.7287 55.0000 -111.9608786 -111.9608816 0.0000030 -111.8828915 1.4376 3.4092 60.0000 -111.9608960 -111.9608960 0.0000000 -111.9608944 1.4313 0.0000 65.0000 -111.9608960 -111.9608960 0.0000000 -111.9608960 1.4313 0.0000 65.000000000000000 QUENCHING END FOR TPAR