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_50.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 = 50 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: 50 5000 main_MD> Size of nv and nvoiz: 50 5000 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 = 50 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> 0.15801796145859867 4.7113960639726712E-002 -0.12029462286180519 initial drift of cluster / NP1 for coalescence init> 0.32483787292883060 0.30607727537429563 0.28574984812094750 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7836808691988246E-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) -1.30396 -0.69546 0.96258 force_rgl> df(natom) 0.03166 0.80326 -1.63742 preparo> THERMALIZATION PROCESS AT 275.90351416260143 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -124.17626718823307 1.8886988401342926 -126.06496602836737 3.7163944192247962E-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) 1.22131 -0.09812 1.29365 force_rgl> df(natom) -0.56894 0.15647 -1.58586 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -124.1750555 -125.9468967 1.7718412 -124.1760626 1.7185 295.1595 10.0000 -124.1774360 -126.3592193 2.1817833 -124.1759859 1.7185 293.4486 15.0000 -124.1751976 -125.7338031 1.5586055 -124.1761377 1.7185 297.6971 20.0000 -124.1764391 -126.3486397 2.1722006 -124.1762210 1.7185 298.3077 25.0000 -124.1763261 -126.1624538 1.9861278 -124.1761435 1.7185 294.8303 30.0000 -124.1771802 -126.2725183 2.0953381 -124.1761502 1.7185 297.5319 35.0000 -124.1767789 -126.3234161 2.1466372 -124.1761796 1.7185 298.0106 40.0000 -124.1757858 -126.0090779 1.8332921 -124.1760708 1.7185 296.1363 45.0000 -124.1749546 -126.0407948 1.8658402 -124.1761648 1.7185 298.1130 50.0000 -124.1767128 -125.8764071 1.6996943 -124.1760431 1.7185 295.3765 55.0000 -127.9793754 -127.9793773 0.0000019 -127.9005619 1.4441 3.7661 60.0000 -127.9794044 -127.9794044 0.0000000 -127.9793999 1.4383 0.0001 65.0000 -127.9794044 -127.9794044 0.0000000 -127.9794044 1.4383 0.0000 65.000000000000000 QUENCHING END FOR TPAR