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_29.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 = 29 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: 29 2900 main_MD> Size of nv and nvoiz: 29 2900 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 = 29 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> -5.3177715855340792E-002 -2.5170412585248464E-002 0.10001584275203318 initial drift of cluster / NP1 for coalescence init> 0.29419290824521421 0.36939621434221409 0.25884578420628962 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6755845652436184E-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) -0.48959 -0.46191 1.62244 force_rgl> df(natom) 1.30701 -2.43522 -6.96555 preparo> THERMALIZATION PROCESS AT 1170.5138158761747 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -60.463227268006101 4.8703594864847943 -65.333586754490895 6.0176568762370937E-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) 1.20100 1.44736 -1.94410 force_rgl> df(natom) -1.56902 -0.96140 -0.32420 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -60.4655640 -65.7423444 5.2767804 -60.4648730 2.6576 1248.6702 10.0000 -60.4642980 -64.6234221 4.1591242 -60.4650027 2.6576 1230.0905 15.0000 -60.4620379 -64.7142796 4.2522417 -60.4649737 2.6576 1251.1428 20.0000 -60.4668185 -65.0442985 4.5774800 -60.4650503 2.6575 1254.7757 25.0000 -60.4678762 -65.0550841 4.5872079 -60.4649420 2.6576 1215.7309 30.0000 -60.4632581 -63.8490960 3.3858378 -60.4650108 2.6576 1187.8362 35.0000 -60.4636969 -64.4312625 3.9675656 -60.4646106 2.6576 1140.5791 40.0000 -60.4639023 -64.8968412 4.4329388 -60.4648470 2.6576 1191.5459 45.0000 -60.4667023 -65.0302301 4.5635278 -60.4652499 2.6575 1265.6792 50.0000 -60.4649194 -64.9455144 4.4805949 -60.4651464 2.6575 1255.6298 55.0000 -70.9986137 -70.9986137 0.0000000 -70.7075921 1.5724 21.3721 60.0000 -70.9986149 -70.9986149 0.0000000 -70.9986147 1.5416 0.0000 60.000000000000000 QUENCHING END FOR TPAR