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_45.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 = 45 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: 45 4500 main_MD> Size of nv and nvoiz: 45 4500 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 = 45 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> -2.3556899085195464E-002 -1.5389841792329642E-002 -1.8307564980560187E-003 initial drift of cluster / NP1 for coalescence init> 0.31363215629176600 0.31665720142759268 0.29931612213189601 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8627126377858338E-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) -0.15082 2.10195 1.74029 force_rgl> df(natom) -0.92075 0.49068 0.42725 preparo> THERMALIZATION PROCESS AT 300.33053762301734 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -110.88939978322192 2.2359142804134446 -113.12531406363536 3.7398538252674364E-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) 2.86262 2.85203 2.29859 force_rgl> df(natom) -1.17698 -1.38970 -0.39445 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -110.8874404 -112.6682949 1.7808545 -110.8874812 1.7281 304.1306 10.0000 -110.8872186 -112.4241647 1.5369461 -110.8874936 1.7281 306.1348 15.0000 -110.8882029 -112.6969639 1.8087610 -110.8875157 1.7281 308.9278 20.0000 -110.8875387 -112.6639668 1.7764280 -110.8875274 1.7281 308.2327 25.0000 -110.8881736 -112.6823295 1.7941558 -110.8876015 1.7280 308.0241 30.0000 -110.8882867 -112.8873622 1.9990755 -110.8876194 1.7280 309.8191 35.0000 -110.8871023 -112.7232680 1.8361657 -110.8875130 1.7281 304.7408 40.0000 -110.8873892 -112.6688391 1.7814499 -110.8875436 1.7281 309.2947 45.0000 -110.8870734 -112.4108569 1.5237834 -110.8876040 1.7280 307.8126 50.0000 -110.8869495 -112.6753200 1.7883705 -110.8875080 1.7281 307.0861 55.0000 -114.5795922 -114.5795944 0.0000023 -114.5096675 1.4418 3.5831 60.0000 -114.5796065 -114.5796065 0.0000000 -114.5796052 1.4362 0.0000 65.0000 -114.5796065 -114.5796065 0.0000000 -114.5796065 1.4362 0.0000 65.000000000000000 QUENCHING END FOR TPAR