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_22.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 = 22 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: 22 2200 main_MD> Size of nv and nvoiz: 22 2200 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 = 22 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> -4.2107727129248283E-002 -0.14827867898127003 -0.24890061102073055 initial drift of cluster / NP1 for coalescence init> 0.38494210270007068 0.39367925080341232 0.22849135310706686 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8220439864339289E-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) 0.50602 0.43438 0.30620 force_rgl> df(natom) 0.61612 -0.56745 -0.31275 preparo> THERMALIZATION PROCESS AT 289.71833826098680 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -52.216865965638284 0.71722103301028495 -52.934086998648567 3.7049584157935160E-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) 0.13614 0.68513 0.27947 force_rgl> df(natom) 0.75452 -1.16900 1.00090 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -52.2172322 -53.0386768 0.8214445 -52.2167943 1.6154 282.2167 10.0000 -52.2172929 -53.0620521 0.8447592 -52.2167889 1.6154 279.9249 15.0000 -52.2167086 -53.0762209 0.8595123 -52.2167919 1.6154 280.1152 20.0000 -52.2166605 -53.0192982 0.8026378 -52.2168227 1.6154 277.5773 25.0000 -52.2175368 -53.0861780 0.8686412 -52.2167488 1.6154 275.1210 30.0000 -52.2167154 -53.0320598 0.8153444 -52.2167931 1.6154 279.9256 35.0000 -52.2164885 -52.8266078 0.6101193 -52.2167586 1.6154 282.6521 40.0000 -52.2166299 -53.0480853 0.8314554 -52.2168072 1.6154 275.8145 45.0000 -52.2167287 -53.0050735 0.7883449 -52.2167780 1.6154 277.4175 50.0000 -52.2166660 -53.1196300 0.9029639 -52.2167556 1.6154 278.0938 55.0000 -53.6686852 -53.6686852 0.0000000 -53.6569045 1.4320 2.2417 60.0000 -53.6686852 -53.6686852 0.0000000 -53.6686852 1.4305 0.0000 60.000000000000000 QUENCHING END FOR TPAR