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_80.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 = 80 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: 80 8000 main_MD> Size of nv and nvoiz: 80 8000 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 = 80 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> 2.3874008151911142E-002 5.0653466366398451E-003 6.6513766743157982E-002 initial drift of cluster / NP1 for coalescence init> 0.26933123972995349 0.31299690344312320 0.31609641369084229 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) 0.52588 -1.84102 -1.27692 force_rgl> df(natom) 1.01367 0.74195 2.61691 preparo> THERMALIZATION PROCESS AT 307.55027968707287 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -202.10776773824401 2.8141011499005812 -204.92186888814459 3.8589582846902020E-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) -1.93971 -0.96797 -0.14623 force_rgl> df(natom) -0.06892 0.46140 0.51239 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -202.1100530 -205.5455629 3.4355099 -202.1101475 1.8253 337.4477 10.0000 -202.1111312 -205.4692956 3.3581644 -202.1102243 1.8253 336.2325 15.0000 -202.1104019 -205.5876812 3.4772792 -202.1102425 1.8253 338.6151 20.0000 -202.1111483 -205.5859259 3.4747775 -202.1102734 1.8253 338.6333 25.0000 -202.1099534 -205.6669661 3.5570127 -202.1101389 1.8253 335.7758 30.0000 -202.1097994 -205.7087702 3.5989708 -202.1102586 1.8253 338.3411 35.0000 -202.1101231 -205.3282439 3.2181208 -202.1102229 1.8253 335.2408 40.0000 -202.1100989 -205.5905012 3.4804023 -202.1101358 1.8253 337.9482 45.0000 -202.1093979 -205.6835708 3.5741729 -202.1102913 1.8253 338.5573 50.0000 -202.1099295 -205.5893910 3.4794615 -202.1102526 1.8253 339.3219 55.0000 -209.2664623 -209.2667362 0.0002739 -209.1565692 1.4458 3.9243 60.0000 -209.2722772 -209.2722797 0.0000026 -209.2710136 1.4396 0.0070 65.0000 -209.2723251 -209.2723251 0.0000000 -209.2723161 1.4396 0.0001 70.0000 -209.2723253 -209.2723253 0.0000000 -209.2723253 1.4396 0.0000 70.000000000000000 QUENCHING END FOR TPAR