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_78.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 = 78 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: 78 7800 main_MD> Size of nv and nvoiz: 78 7800 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 = 78 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> 0.13992437654705162 3.3036246570116480E-002 -8.1716957438702165E-002 initial drift of cluster / NP1 for coalescence init> 0.31965561182225966 0.35214701526651099 0.28264919859457677 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8688908061180978E-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) -0.66870 0.21715 -2.31954 force_rgl> df(natom) -0.02187 -0.65929 0.32480 preparo> THERMALIZATION PROCESS AT 302.43267070013218 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -198.07541224204985 3.3692605962497564 -201.44467283829960 3.7102717309822858E-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) 2.59504 2.06521 2.43806 force_rgl> df(natom) 1.61177 1.11335 1.94550 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -198.0721092 -201.3223036 3.2501944 -198.0723264 1.7544 306.1756 10.0000 -198.0720811 -200.9727189 2.9006378 -198.0722353 1.7544 306.1873 15.0000 -198.0707151 -200.8402651 2.7695500 -198.0722240 1.7544 304.4468 20.0000 -198.0721552 -201.0280632 2.9559081 -198.0722813 1.7544 306.4917 25.0000 -198.0721478 -201.2588805 3.1867327 -198.0723342 1.7544 306.2226 30.0000 -198.0719277 -201.2851843 3.2132566 -198.0722886 1.7544 306.6237 35.0000 -198.0730995 -201.3878589 3.3147593 -198.0723481 1.7544 306.9433 40.0000 -198.0709900 -200.8906243 2.8196343 -198.0723023 1.7544 306.5107 45.0000 -198.0725499 -201.4151759 3.3426259 -198.0722658 1.7544 306.2302 50.0000 -198.0720945 -201.0501949 2.9781004 -198.0723760 1.7544 307.1119 55.0000 -204.4057166 -204.4057166 0.0000000 -204.3332212 1.4114 3.3248 60.0000 -204.4057166 -204.4057166 0.0000000 -204.4057166 1.4075 0.0000 60.000000000000000 QUENCHING END FOR TPAR