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_99.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 = 99 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: 99 9900 main_MD> Size of nv and nvoiz: 99 9900 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 = 99 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> 0.12233472673510930 7.0054621230920350E-002 -4.4618754160230312E-002 initial drift of cluster / NP1 for coalescence init> 0.32149893921143874 0.32776954717456236 0.29950699971722433 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8315092136919719E-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) 1.06365 0.09107 0.93357 force_rgl> df(natom) 0.23886 -0.94872 -0.92363 preparo> THERMALIZATION PROCESS AT 290.74852897126971 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -253.50719019209805 3.4636338267015310 -256.97082401879959 3.7824136867175737E-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) 2.95127 2.08714 3.24344 force_rgl> df(natom) -0.85440 -0.37037 -1.58457 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -253.5079026 -257.1601281 3.6522255 -253.5092260 1.8009 298.1183 10.0000 -253.5102139 -257.5217916 4.0115777 -253.5091216 1.8009 297.2924 15.0000 -253.5090801 -257.2651875 3.7561074 -253.5091108 1.8009 297.9163 20.0000 -253.5106394 -257.6470317 4.1363924 -253.5091470 1.8009 297.0338 25.0000 -253.5088467 -257.3315362 3.8226895 -253.5090772 1.8009 292.3065 30.0000 -253.5088163 -257.4452203 3.9364040 -253.5093156 1.8009 299.2211 35.0000 -253.5086099 -257.0758511 3.5672412 -253.5091945 1.8009 296.1588 40.0000 -253.5084390 -257.6226375 4.1141985 -253.5092460 1.8009 297.3840 45.0000 -253.5084537 -257.2931254 3.7846717 -253.5091734 1.8009 298.4689 50.0000 -253.5090198 -257.3716588 3.8626390 -253.5091758 1.8009 296.1481 55.0000 -261.3075878 -261.3090117 0.0014239 -261.1905568 1.4420 3.2237 60.0000 -261.3475582 -261.3476048 0.0000467 -261.3363623 1.4352 0.0629 65.0000 -261.3479794 -261.3479795 0.0000001 -261.3479130 1.4346 0.0005 70.0000 -261.3479812 -261.3479812 0.0000000 -261.3479808 1.4346 0.0000 70.000000000000000 QUENCHING END FOR TPAR