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_75.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 = 75 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: 75 7500 main_MD> Size of nv and nvoiz: 75 7500 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 = 75 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> 1.5129337695239447E-002 1.0666113577801848E-002 7.1841465714346381E-002 initial drift of cluster / NP1 for coalescence init> 0.27491394234225436 0.32390251093618294 0.31375254027932975 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8873039680639251E-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) 0.24815 -1.02324 1.40765 force_rgl> df(natom) -0.08675 -1.49963 -1.97126 preparo> THERMALIZATION PROCESS AT 308.03622852756979 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -191.09568609675833 2.4384101746387379 -193.53409627139706 3.5994112199633650E-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) -0.82782 -0.70880 -0.88058 force_rgl> df(natom) -0.17899 -0.18585 -0.45942 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -191.0951136 -193.9543861 2.8592726 -191.0948956 1.6956 282.1795 10.0000 -191.0939513 -193.6954807 2.6015294 -191.0949345 1.6956 282.8848 15.0000 -191.0949630 -193.9870915 2.8921284 -191.0949386 1.6956 282.8525 20.0000 -191.0951995 -194.0768209 2.9816214 -191.0949525 1.6956 283.5193 25.0000 -191.0941809 -193.8274478 2.7332670 -191.0949161 1.6956 283.2345 30.0000 -191.0942737 -193.6911129 2.5968392 -191.0948552 1.6956 282.2403 35.0000 -191.0958132 -194.0070111 2.9111979 -191.0949689 1.6956 283.8310 40.0000 -191.0938152 -193.4465584 2.3527432 -191.0949058 1.6956 282.9706 45.0000 -191.0956835 -194.0339062 2.9382227 -191.0949053 1.6956 283.1980 50.0000 -191.0949739 -193.7777072 2.6827333 -191.0949431 1.6956 282.8132 55.0000 -196.7122611 -196.7122611 0.0000000 -196.6511783 1.3832 3.0602 60.0000 -196.7122611 -196.7122611 0.0000000 -196.7122611 1.3797 0.0000 60.000000000000000 QUENCHING END FOR TPAR