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_28.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 = 28 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: 28 2800 main_MD> Size of nv and nvoiz: 28 2800 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 = 28 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> -7.7591885219729109E-002 -3.4470153981371050E-002 0.11325448475931056 initial drift of cluster / NP1 for coalescence init> 0.28741429951856229 0.38008086577199945 0.26300768887566278 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7609164612087489E-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) -0.99617 -0.35867 -0.87817 force_rgl> df(natom) 0.30571 -0.65556 1.19504 preparo> THERMALIZATION PROCESS AT 271.88183858404074 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -67.219632756687943 1.5210830160748183 -68.740715772762755 3.7240103847457456E-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) 1.72903 3.13175 2.08614 force_rgl> df(natom) -1.51371 -0.63589 -0.42533 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -67.2174937 -68.2358319 1.0183382 -67.2179727 1.6682 305.0438 10.0000 -67.2177270 -68.3014274 1.0837004 -67.2179805 1.6682 306.8659 15.0000 -67.2182085 -68.3505266 1.1323180 -67.2179847 1.6682 306.0902 20.0000 -67.2181708 -68.3467404 1.1285696 -67.2180015 1.6682 305.6181 25.0000 -67.2181403 -68.2084857 0.9903454 -67.2180291 1.6682 308.9199 30.0000 -67.2172727 -68.1524714 0.9351987 -67.2179469 1.6682 305.9706 35.0000 -67.2182322 -68.3622093 1.1439771 -67.2179659 1.6682 305.7669 40.0000 -67.2175286 -68.1732883 0.9557597 -67.2179399 1.6682 303.8926 45.0000 -67.2182753 -68.2738696 1.0555944 -67.2179577 1.6682 302.8550 50.0000 -67.2176231 -68.2822494 1.0646263 -67.2180320 1.6682 303.4292 55.0000 -69.3681832 -69.3681851 0.0000020 -69.3338149 1.4387 3.4161 60.0000 -69.3682169 -69.3682170 0.0000000 -69.3682121 1.4350 0.0002 65.0000 -69.3682170 -69.3682170 0.0000000 -69.3682170 1.4350 0.0000 65.000000000000000 QUENCHING END FOR TPAR