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_56.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 = 56 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: 56 5600 main_MD> Size of nv and nvoiz: 56 5600 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 = 56 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> 2.9262881361253181E-002 -4.2383091655394320E-002 4.0487454716061477E-003 initial drift of cluster / NP1 for coalescence init> 0.30646721451176606 0.28510467892171193 0.30293342957592267 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9503815645251655E-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) 0.66010 0.33455 1.74454 force_rgl> df(natom) 1.25203 1.76072 -1.49954 preparo> THERMALIZATION PROCESS AT 329.97277978727044 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -139.71986591711249 2.6482552941105815 -142.36812121122307 3.7329472283873779E-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) -2.26664 -2.23574 -3.41462 force_rgl> df(natom) 1.71266 1.67379 1.72147 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -139.7193065 -141.9893700 2.2700635 -139.7195435 1.7408 337.8724 10.0000 -139.7183870 -141.8008162 2.0824292 -139.7194981 1.7408 334.3968 15.0000 -139.7187808 -142.0753420 2.3565612 -139.7195019 1.7408 331.0947 20.0000 -139.7182528 -141.7559626 2.0377098 -139.7196298 1.7408 336.8704 25.0000 -139.7201643 -141.9978295 2.2776652 -139.7196824 1.7408 338.1279 30.0000 -139.7191072 -142.0541346 2.3350274 -139.7196361 1.7408 339.4027 35.0000 -139.7191105 -141.8853275 2.1662169 -139.7196167 1.7408 338.1214 40.0000 -139.7199250 -142.1954620 2.4755370 -139.7195171 1.7408 331.1623 45.0000 -139.7198449 -142.1905977 2.4707527 -139.7194888 1.7408 332.4559 50.0000 -139.7182786 -141.7569118 2.0386332 -139.7195180 1.7408 334.6139 55.0000 -144.6314566 -144.6314566 0.0000000 -144.5662098 1.4097 4.1587 60.0000 -144.6314566 -144.6314566 0.0000000 -144.6314566 1.4052 0.0000 60.000000000000000 QUENCHING END FOR TPAR