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> 0.10367142874631520 -4.2363555829063822E-002 -0.12025473529737545 initial drift of cluster / NP1 for coalescence init> 0.32913915229620982 0.35018510218859544 0.33374841171793518 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8842476033571040E-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) 0.05507 -1.68832 0.38617 force_rgl> df(natom) 1.01848 0.56158 0.62103 preparo> THERMALIZATION PROCESS AT 307.75197617417552 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -225.12163367743540 4.2890312493804066 -229.41066492681580 3.9515289970274347E-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) 1.52747 2.06455 1.70923 force_rgl> df(natom) 0.80076 0.98623 0.05603 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -225.1205398 -229.4903628 4.3698231 -225.1194352 1.8777 359.6270 10.0000 -225.1218415 -229.7984326 4.6765911 -225.1192857 1.8777 358.3219 15.0000 -225.1199475 -229.1169884 3.9970409 -225.1192650 1.8777 360.0825 20.0000 -225.1182182 -228.9522807 3.8340625 -225.1192199 1.8777 357.6650 25.0000 -225.1197422 -229.2915032 4.1717610 -225.1193143 1.8777 360.1759 30.0000 -225.1199029 -229.4964502 4.3765473 -225.1193127 1.8777 360.2328 35.0000 -225.1171789 -228.9987348 3.8815560 -225.1192254 1.8777 358.5448 40.0000 -225.1190083 -229.6548478 4.5358395 -225.1192153 1.8777 356.3305 45.0000 -225.1183234 -229.3425397 4.2242163 -225.1192652 1.8777 360.3700 50.0000 -225.1206314 -229.6725742 4.5519428 -225.1193116 1.8777 361.3508 55.0000 -233.7166223 -233.7166228 0.0000005 -233.6140679 1.4516 3.8320 60.0000 -233.7166264 -233.7166264 0.0000000 -233.7166259 1.4464 0.0000 60.000000000000000 QUENCHING END FOR TPAR