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_94.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 = 94 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: 94 9400 main_MD> Size of nv and nvoiz: 94 9400 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 = 94 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> 4.2675636515163262E-002 -1.8316426822488643E-002 6.3955241261786519E-002 initial drift of cluster / NP1 for coalescence init> 0.30113198501092009 0.31754086143692350 0.29768437540532339 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8903553911851299E-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) -0.88169 1.25318 0.45632 force_rgl> df(natom) -0.89707 -1.55718 0.05066 preparo> THERMALIZATION PROCESS AT 309.38444237487329 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -238.75598635166310 3.7990934843408244 -242.55507983600393 3.9154702363136098E-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) 2.37121 1.51632 1.91728 force_rgl> df(natom) 1.10316 2.41644 1.04812 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -238.7584429 -243.3774161 4.6189732 -238.7570148 1.8643 360.4324 10.0000 -238.7565338 -242.8249570 4.0684232 -238.7572213 1.8643 360.0896 15.0000 -238.7568866 -243.0972393 4.3403527 -238.7572310 1.8643 360.9737 20.0000 -238.7573833 -243.3325653 4.5751820 -238.7570955 1.8643 360.9981 25.0000 -238.7584801 -243.2078905 4.4494104 -238.7573572 1.8643 361.5353 30.0000 -238.7579635 -243.8550908 5.0971273 -238.7571603 1.8643 361.6137 35.0000 -238.7565313 -243.1166273 4.3600960 -238.7571611 1.8643 362.0215 40.0000 -238.7577250 -243.6500939 4.8923689 -238.7571129 1.8643 361.9117 45.0000 -238.7580801 -243.4693250 4.7112450 -238.7571642 1.8643 362.4917 50.0000 -238.7568463 -242.9345394 4.1776931 -238.7571229 1.8643 360.9787 55.0000 -247.8615920 -247.8615920 0.0000000 -247.7490320 1.4294 4.1961 60.0000 -247.8615920 -247.8615920 0.0000000 -247.8615920 1.4240 0.0000 60.000000000000000 QUENCHING END FOR TPAR