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> -5.3557572274387670E-002 -1.5163501835371174E-002 1.1571842686035051E-002 initial drift of cluster / NP1 for coalescence init> 0.35115291440564217 0.37729687927625960 0.26943913367529954 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6155064494436903E-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) 2.95164 0.48320 2.46537 force_rgl> df(natom) 3.23921 1.79217 0.10156 preparo> THERMALIZATION PROCESS AT 1131.6259344896650 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -43.762484151434442 4.9442506464414651 -48.706734797875910 6.1585937208099477E-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) 1.59206 -0.19428 0.35765 force_rgl> df(natom) 2.35020 0.96961 -0.74678 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -43.7586104 -47.7960605 4.0374501 -43.7568477 2.6929 1318.7969 10.0000 -43.7579312 -47.7641933 4.0062621 -43.7569675 2.6929 1316.6011 15.0000 -43.7598573 -47.8508199 4.0909626 -43.7568026 2.6929 1264.2816 20.0000 -43.7590851 -48.0567979 4.2977128 -43.7569826 2.6929 1310.1485 25.0000 -43.7547884 -47.6544770 3.8996886 -43.7570163 2.6929 1355.5225 30.0000 -43.7546460 -46.9207179 3.1660719 -43.7567478 2.6929 1310.2331 35.0000 -43.7577465 -47.7379420 3.9801955 -43.7569683 2.6929 1291.5361 40.0000 -43.7586449 -47.3453371 3.5866921 -43.7569502 2.6929 1353.3032 45.0000 -43.7564874 -46.9660178 3.2095304 -43.7568996 2.6929 1323.6252 50.0000 -43.7565039 -47.1342055 3.3777016 -43.7570104 2.6929 1277.6168 55.0000 -52.1707472 -52.1707798 0.0000326 -51.7490057 1.6750 22.6734 60.0000 -52.1709523 -52.1709523 0.0000000 -52.1709368 1.6212 0.0013 65.0000 -52.1709523 -52.1709523 0.0000000 -52.1709523 1.6212 0.0000 65.000000000000000 QUENCHING END FOR TPAR