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_53.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 = 53 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: 53 5300 main_MD> Size of nv and nvoiz: 53 5300 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 = 53 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> 2.0345761694960038E-003 -0.12094108039925248 -0.13447132524360497 initial drift of cluster / NP1 for coalescence init> 0.37190143607712123 0.36235087897547685 0.32966409737092117 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9592268777704576E-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) -2.28304 -0.92306 -0.32525 force_rgl> df(natom) -0.59633 2.31254 1.52798 preparo> THERMALIZATION PROCESS AT 334.05414739405416 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -131.30842415841747 2.7008378571710923 -134.00926201558855 3.8100522284326225E-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) 1.62984 0.40418 0.12323 force_rgl> df(natom) -0.06692 0.26447 -0.14803 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -131.3084298 -133.6562527 2.3478229 -131.3076248 1.7748 333.3290 10.0000 -131.3082315 -133.7252208 2.4169894 -131.3076803 1.7748 333.0805 15.0000 -131.3071177 -133.7789008 2.4717831 -131.3075691 1.7748 332.4996 20.0000 -131.3066191 -133.3379728 2.0313537 -131.3076274 1.7748 336.9523 25.0000 -131.3071864 -133.4128354 2.1056490 -131.3076314 1.7748 333.3146 30.0000 -131.3071316 -133.5709145 2.2637829 -131.3076778 1.7748 333.8234 35.0000 -131.3074098 -133.5039183 2.1965085 -131.3076003 1.7748 331.8989 40.0000 -131.3078360 -133.6273929 2.3195569 -131.3076452 1.7748 333.8011 45.0000 -131.3073044 -133.4479542 2.1406498 -131.3076716 1.7748 335.9623 50.0000 -131.3063576 -133.3028473 1.9964897 -131.3076278 1.7748 336.3433 55.0000 -136.0341652 -136.0341711 0.0000060 -135.9656139 1.4447 3.9941 60.0000 -136.0341994 -136.0341994 0.0000000 -136.0341958 1.4398 0.0001 65.0000 -136.0341994 -136.0341994 0.0000000 -136.0341994 1.4398 0.0000 65.000000000000000 QUENCHING END FOR TPAR