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_84.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 = 84 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: 84 8400 main_MD> Size of nv and nvoiz: 84 8400 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 = 84 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> 0.15223397335222072 5.0674723341033304E-002 -7.3099455415118419E-002 initial drift of cluster / NP1 for coalescence init> 0.32674872608181860 0.34476229456557772 0.29369168274577118 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7804466310544181E-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) 0.76205 0.08231 -0.86316 force_rgl> df(natom) 1.39250 0.79227 -0.15448 preparo> THERMALIZATION PROCESS AT 274.47960978341229 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -214.39362482911613 2.8742187524962945 -217.26784358161242 3.6727019840812771E-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) 1.26674 2.25894 3.69949 force_rgl> df(natom) -0.51900 0.64562 -0.10058 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -214.3939083 -217.3244594 2.9305511 -214.3935560 1.7417 262.4850 10.0000 -214.3927972 -217.0544247 2.6616275 -214.3935683 1.7417 262.1861 15.0000 -214.3925908 -216.9614952 2.5689045 -214.3934756 1.7417 262.1184 20.0000 -214.3927313 -217.0830267 2.6902953 -214.3934590 1.7417 261.1048 25.0000 -214.3945655 -217.5123723 3.1178069 -214.3934698 1.7417 262.7660 30.0000 -214.3936131 -217.0951730 2.7015598 -214.3935401 1.7417 262.1317 35.0000 -214.3936591 -217.3506732 2.9570141 -214.3935881 1.7417 262.1359 40.0000 -214.3928074 -217.0088497 2.6160423 -214.3934511 1.7417 261.3175 45.0000 -214.3929635 -217.2356795 2.8427160 -214.3934529 1.7417 262.2334 50.0000 -214.3934972 -217.2517490 2.8582518 -214.3935922 1.7417 262.5831 55.0000 -220.2244174 -220.2244174 0.0000000 -220.1577433 1.4412 2.9496 60.0000 -220.2244175 -220.2244175 0.0000000 -220.2244175 1.4377 0.0000 60.000000000000000 QUENCHING END FOR TPAR