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_95.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 = 95 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: 95 9500 main_MD> Size of nv and nvoiz: 95 9500 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 = 95 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> 0.13950081917277640 7.3650223094530981E-002 -5.4772453943877732E-002 initial drift of cluster / NP1 for coalescence init> 0.32196254417188419 0.33240491585625681 0.30442849171563413 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8964435080456206E-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) -0.39859 1.00355 0.33147 force_rgl> df(natom) 1.56734 -2.61683 -1.35939 preparo> THERMALIZATION PROCESS AT 311.95842798122419 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -243.39662590448862 3.6004458875280361 -246.99707179201664 3.7244975027904073E-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) 0.59513 1.78581 0.19082 force_rgl> df(natom) -1.55227 -3.31351 -1.08175 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -243.3970953 -247.3124048 3.9153095 -243.3968260 1.7701 296.1932 10.0000 -243.3966802 -247.0619078 3.6652276 -243.3966683 1.7701 295.7036 15.0000 -243.3965664 -247.0245237 3.6279573 -243.3966556 1.7701 295.0444 20.0000 -243.3968293 -247.1270140 3.7301847 -243.3967744 1.7701 295.5861 25.0000 -243.3972331 -247.2084002 3.8111670 -243.3966401 1.7701 295.3954 30.0000 -243.3964710 -247.2437992 3.8473281 -243.3966362 1.7701 295.1294 35.0000 -243.3967211 -247.0090208 3.6122997 -243.3966845 1.7701 295.3773 40.0000 -243.3970194 -246.8008989 3.4038794 -243.3967727 1.7701 295.5312 45.0000 -243.3965058 -247.1313410 3.7348352 -243.3966063 1.7701 294.7194 50.0000 -243.3964362 -246.9095072 3.5130709 -243.3966324 1.7701 294.6560 55.0000 -250.8092563 -250.8092563 0.0000000 -250.7145106 1.4186 3.3523 60.0000 -250.8092563 -250.8092563 0.0000000 -250.8092563 1.4141 0.0000 60.000000000000000 QUENCHING END FOR TPAR