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_89.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 = 89 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: 89 8900 main_MD> Size of nv and nvoiz: 89 8900 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 = 89 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> 1.6064530188580457E-002 -1.6994396653854830E-002 7.0828706567645200E-002 initial drift of cluster / NP1 for coalescence init> 0.28526495287234938 0.31643194744616632 0.29951867681208244 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5641289676943233E-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) -2.73090 -4.10905 1.35357 force_rgl> df(natom) 2.45788 1.75101 1.01248 preparo> THERMALIZATION PROCESS AT 1094.3047011717172 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -197.72165170862155 13.417803342313846 -211.13945505093540 6.8316027770058555E-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) 0.37890 0.74396 2.51540 force_rgl> df(natom) 1.39739 1.31708 0.73650 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -197.7187287 -211.0182096 13.2994809 -197.7192059 3.2523 1180.9910 10.0000 -197.7179132 -212.3341102 14.6161970 -197.7194222 3.2523 1165.1002 15.0000 -197.7183964 -212.1467376 14.4283412 -197.7194105 3.2523 1189.4232 20.0000 -197.7206907 -211.9687824 14.2480917 -197.7196573 3.2523 1173.7506 25.0000 -197.7200909 -211.7169184 13.9968275 -197.7195475 3.2523 1171.8279 30.0000 -197.7237257 -211.4245822 13.7008565 -197.7195027 3.2523 1188.1527 35.0000 -197.7186694 -210.9403216 13.2216521 -197.7193229 3.2523 1175.0395 40.0000 -197.7232854 -211.3995182 13.6762328 -197.7189341 3.2523 1147.0582 45.0000 -197.7251247 -210.8303207 13.1051960 -197.7195942 3.2523 1195.8149 50.0000 -197.7189806 -211.8863517 14.1673711 -197.7194940 3.2523 1166.4222 55.0000 -230.7425908 -230.7526979 0.0101071 -228.5203207 1.7071 21.3599 60.0000 -231.0071134 -231.0073862 0.0002728 -230.9052745 1.5875 0.3633 65.0000 -231.0916576 -231.0950415 0.0033839 -231.0301324 1.5812 0.1248 70.0000 -231.2906692 -231.2948379 0.0041687 -231.2111505 1.5721 0.2836 75.0000 -231.5157983 -231.5161532 0.0003550 -231.4423637 1.5605 0.2995 80.0000 -231.6828419 -231.6839217 0.0010799 -231.6031060 1.5525 0.2953 85.0000 -231.7671944 -231.7672193 0.0000249 -231.7383390 1.5457 0.1267 90.0000 -231.7678675 -231.7678729 0.0000055 -231.7676169 1.5442 0.0010 95.0000 -231.7714539 -231.7714612 0.0000073 -231.7697005 1.5441 0.0070 100.0000 -231.7715466 -231.7715467 0.0000001 -231.7715284 1.5440 0.0001 105.0000 -231.7715479 -231.7715479 0.0000000 -231.7715476 1.5440 0.0000 105.00000000000000 QUENCHING END FOR TPAR