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_90.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 = 90 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: 90 9000 main_MD> Size of nv and nvoiz: 90 9000 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 = 90 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> 0.11357311021130351 -5.0915796824253491E-002 -0.10861576763885571 initial drift of cluster / NP1 for coalescence init> 0.33420790393326399 0.35280369012626461 0.34209653159807052 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8811862729788730E-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) 0.91537 0.91601 -0.12844 force_rgl> df(natom) 0.01153 0.18519 -1.96908 preparo> THERMALIZATION PROCESS AT 307.03003855911214 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -228.88794724542035 3.8361816460483800 -232.72412889146872 3.8371014793421078E-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) -1.68309 -1.67733 -2.01940 force_rgl> df(natom) -1.38695 -2.25115 -0.98764 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -228.8890856 -232.9830794 4.0939938 -228.8887565 1.8230 349.2043 10.0000 -228.8901572 -233.0836470 4.1934898 -228.8887879 1.8230 348.5034 15.0000 -228.8892814 -233.1103841 4.2211026 -228.8887364 1.8230 348.4521 20.0000 -228.8897819 -233.2212638 4.3314818 -228.8888277 1.8230 348.1161 25.0000 -228.8892978 -232.8203369 3.9310391 -228.8886576 1.8230 345.8237 30.0000 -228.8879361 -232.8179191 3.9299830 -228.8887270 1.8230 349.2662 35.0000 -228.8881766 -232.6745928 3.7864162 -228.8886989 1.8230 347.4447 40.0000 -228.8900776 -233.1205068 4.2304292 -228.8886696 1.8230 348.4875 45.0000 -228.8896271 -232.8292915 3.9396644 -228.8887048 1.8230 348.6911 50.0000 -228.8895894 -233.0386337 4.1490443 -228.8887769 1.8230 349.0532 55.0000 -237.0658758 -237.0658758 0.0000000 -236.9762900 1.4203 3.4924 60.0000 -237.0658758 -237.0658758 0.0000000 -237.0658758 1.4158 0.0000 60.000000000000000 QUENCHING END FOR TPAR