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_74.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 = 74 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: 74 7400 main_MD> Size of nv and nvoiz: 74 7400 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 = 74 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> 1.4967067625769645E-002 1.2300317514925770E-002 6.1973970104214050E-002 initial drift of cluster / NP1 for coalescence init> 0.27862702074899115 0.32807927520667163 0.31068987925109492 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6990310154079312E-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) -0.92856 2.96023 1.24740 force_rgl> df(natom) -2.33144 3.15346 -1.83895 preparo> THERMALIZATION PROCESS AT 1182.0568233614028 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -167.51193071748983 10.758519241274419 -178.27044995876426 6.0994660655003404E-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) 1.30495 1.50899 1.82575 force_rgl> df(natom) 1.48796 0.10767 0.54283 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -167.5091133 -176.3929641 8.8838507 -167.5121782 2.8814 1021.0449 10.0000 -167.5156893 -177.4865442 9.9708549 -167.5121807 2.8814 1016.3291 15.0000 -167.5065139 -176.5884680 9.0819541 -167.5122950 2.8814 1034.1599 20.0000 -167.5126553 -177.2731277 9.7604725 -167.5121629 2.8814 1012.5545 25.0000 -167.5097022 -176.8626732 9.3529709 -167.5121256 2.8814 1015.0375 30.0000 -167.5137448 -178.1937523 10.6800075 -167.5118824 2.8814 990.1704 35.0000 -167.5176706 -176.9165447 9.3988741 -167.5123488 2.8814 1023.5167 40.0000 -167.5132654 -177.7266347 10.2133694 -167.5119784 2.8814 992.0319 45.0000 -167.5088817 -176.3525487 8.8436670 -167.5117404 2.8814 987.8611 50.0000 -167.5130560 -177.6929085 10.1798526 -167.5122100 2.8814 1018.0678 55.0000 -191.1056583 -191.1070139 0.0013555 -189.9542693 1.6082 16.4379 60.0000 -191.1370753 -191.1372352 0.0001599 -191.1209292 1.5420 0.0587 65.0000 -191.1404635 -191.1404920 0.0000285 -191.1395582 1.5409 0.0053 70.0000 -191.1417516 -191.1417809 0.0000294 -191.1410751 1.5408 0.0024 75.0000 -191.1424531 -191.1424552 0.0000020 -191.1422221 1.5408 0.0013 80.0000 -191.1424913 -191.1424914 0.0000000 -191.1424815 1.5408 0.0001 85.0000 -191.1424927 -191.1424927 0.0000000 -191.1424923 1.5408 0.0000 85.000000000000000 QUENCHING END FOR TPAR