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_40.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 = 40 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: 40 4000 main_MD> Size of nv and nvoiz: 40 4000 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 = 40 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> -1.8792455606487124E-003 -3.9258415212701438E-002 2.2797610169234873E-003 initial drift of cluster / NP1 for coalescence init> 0.32697799509834991 0.30862195592182845 0.29400460753001650 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6802858051509617E-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) -0.07541 0.60242 2.31613 force_rgl> df(natom) -2.57305 -0.76383 -2.99686 preparo> THERMALIZATION PROCESS AT 1176.0948814608407 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -89.338315014410611 5.5407402598264062 -94.879055274237018 5.3627656321745838E-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) 0.29826 0.21396 0.03850 force_rgl> df(natom) -1.22057 -1.18044 -1.19117 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -89.3342848 -93.0114555 3.6771706 -89.3366607 2.4507 900.9453 10.0000 -89.3368910 -93.5166751 4.1797840 -89.3370789 2.4506 918.5862 15.0000 -89.3334337 -93.9643639 4.6309302 -89.3369291 2.4507 953.5101 20.0000 -89.3380132 -94.6272731 5.2892600 -89.3371054 2.4506 913.2779 25.0000 -89.3349422 -93.7254379 4.3904957 -89.3369657 2.4507 955.6013 30.0000 -89.3383888 -94.2770669 4.9386781 -89.3368843 2.4507 916.9051 35.0000 -89.3341826 -93.2529405 3.9187579 -89.3366314 2.4507 901.9783 40.0000 -89.3378526 -94.0486436 4.7107911 -89.3366602 2.4507 936.9376 45.0000 -89.3371815 -94.9780121 5.6408306 -89.3369384 2.4507 938.7349 50.0000 -89.3343288 -93.9660689 4.6317401 -89.3370245 2.4506 941.4593 55.0000 -100.1907614 -100.1921714 0.0014100 -99.8187646 1.5545 14.6210 60.0000 -100.2267561 -100.2270132 0.0002571 -100.2163131 1.5205 0.1390 65.0000 -100.2289616 -100.2289624 0.0000008 -100.2284838 1.5194 0.0077 70.0000 -100.2289668 -100.2289668 0.0000000 -100.2289661 1.5194 0.0000 75.0000 -100.2289668 -100.2289668 0.0000000 -100.2289668 1.5194 0.0000 75.000000000000000 QUENCHING END FOR TPAR