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_61.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 = 61 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: 61 6100 main_MD> Size of nv and nvoiz: 61 6100 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 = 61 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> 3.3158719255183773E-002 -1.6498015112050596E-002 1.6734272517569884E-002 initial drift of cluster / NP1 for coalescence init> 0.28586517651777954 0.28618998081561053 0.29141933009145093 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8781199526471401E-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) -1.10483 -1.74448 -0.39754 force_rgl> df(natom) -2.07388 -1.35879 -0.02936 preparo> THERMALIZATION PROCESS AT 305.03892439736404 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -153.33203430779659 2.8295488845138905 -156.16158319231047 3.6731360123247686E-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) 1.17543 -0.47950 1.12870 force_rgl> df(natom) 0.91285 0.06700 -0.42546 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -153.3309100 -155.7825764 2.4516663 -153.3308117 1.7178 300.5463 10.0000 -153.3315894 -155.7046193 2.3730299 -153.3307565 1.7178 299.8052 15.0000 -153.3299688 -155.7566557 2.4266869 -153.3307836 1.7178 299.3063 20.0000 -153.3304641 -155.4931861 2.1627220 -153.3307835 1.7178 298.8323 25.0000 -153.3306267 -155.8240718 2.4934451 -153.3307831 1.7178 300.6144 30.0000 -153.3309062 -155.7354247 2.4045185 -153.3306991 1.7178 298.8007 35.0000 -153.3315570 -156.1845219 2.8529649 -153.3307470 1.7178 301.1518 40.0000 -153.3303055 -155.6458751 2.3155696 -153.3307198 1.7178 299.9830 45.0000 -153.3312730 -155.7976097 2.4663366 -153.3307681 1.7178 300.7877 50.0000 -153.3303266 -155.5936763 2.2633497 -153.3307376 1.7178 300.3854 55.0000 -158.1713934 -158.1713934 0.0000000 -158.1154541 1.4090 3.4975 60.0000 -158.1713934 -158.1713934 0.0000000 -158.1713934 1.4054 0.0000 60.000000000000000 QUENCHING END FOR TPAR