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_51.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 = 51 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: 51 5100 main_MD> Size of nv and nvoiz: 51 5100 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 = 51 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> -5.1592772156972303E-003 -1.8086431602181052E-002 -4.2972518141967654E-002 initial drift of cluster / NP1 for coalescence init> 0.29514942717749582 0.30436800518324736 0.29384333567155924 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) -1.61710 1.45360 1.55604 force_rgl> df(natom) 2.49259 2.22436 -0.26578 preparo> THERMALIZATION PROCESS AT 300.93732063543354 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -127.08850006370437 2.0385619278034088 -129.12706199150779 3.6573596432630577E-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) -0.63257 -1.06550 -0.81657 force_rgl> df(natom) 1.07641 0.60614 0.96935 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -127.0882449 -129.1111295 2.0228846 -127.0881119 1.6987 298.8410 10.0000 -127.0884466 -129.0113609 1.9229143 -127.0880889 1.6987 298.0424 15.0000 -127.0876834 -129.0869127 1.9992293 -127.0880884 1.6987 298.2787 20.0000 -127.0878840 -129.0566827 1.9687987 -127.0880514 1.6987 299.1262 25.0000 -127.0885194 -129.1799171 2.0913977 -127.0880731 1.6987 294.1711 30.0000 -127.0880059 -129.0109826 1.9229768 -127.0881477 1.6987 298.4284 35.0000 -127.0875911 -128.7777452 1.6901541 -127.0881109 1.6987 299.5492 40.0000 -127.0886076 -129.1952025 2.1065950 -127.0881726 1.6987 299.0298 45.0000 -127.0883733 -129.1225505 2.0341772 -127.0881937 1.6987 298.5761 50.0000 -127.0872842 -128.7038280 1.6165438 -127.0881768 1.6987 299.4282 55.0000 -130.9092188 -130.9092188 0.0000000 -130.8547773 1.4249 3.5498 60.0000 -130.9092188 -130.9092188 0.0000000 -130.9092188 1.4209 0.0000 60.000000000000000 QUENCHING END FOR TPAR