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_79.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 = 79 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: 79 7900 main_MD> Size of nv and nvoiz: 79 7900 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 = 79 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> 1.6250511450593936E-002 1.7050601800438204E-004 5.9753678266571214E-002 initial drift of cluster / NP1 for coalescence init> 0.26809107977266727 0.31504213238810908 0.31644173042040602 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6771523130501361E-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) -0.39556 -0.63388 0.41681 force_rgl> df(natom) 0.23340 1.06322 -3.60875 preparo> THERMALIZATION PROCESS AT 1171.4336308271752 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -172.67452754414811 12.428184553039239 -185.10271209718735 6.9294943975526811E-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) -1.74090 0.02901 -5.97420 force_rgl> df(natom) 0.35543 0.13971 2.40246 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -172.6779909 -185.7968770 13.1188861 -172.6739125 3.2793 1261.1035 10.0000 -172.6617286 -184.2470601 11.5853315 -172.6743998 3.2793 1265.9128 15.0000 -172.6700326 -184.8791660 12.2091334 -172.6741511 3.2793 1251.8064 20.0000 -172.6820687 -186.1309265 13.4488578 -172.6740135 3.2793 1267.5054 25.0000 -172.6725925 -185.2977886 12.6251961 -172.6743758 3.2793 1258.0448 30.0000 -172.6724062 -184.6005168 11.9281106 -172.6738206 3.2793 1234.1069 35.0000 -172.6719518 -186.0478193 13.3758674 -172.6742249 3.2793 1269.1850 40.0000 -172.6749422 -186.3734250 13.6984828 -172.6739284 3.2793 1272.2128 45.0000 -172.6718281 -186.5585472 13.8867190 -172.6738987 3.2793 1250.6411 50.0000 -172.6795947 -187.0609885 14.3813937 -172.6736135 3.2793 1237.7651 55.0000 -202.8391939 -202.8441007 0.0049068 -201.0795226 1.7365 21.4313 60.0000 -203.2219151 -203.2406019 0.0186868 -202.9874665 1.6328 0.6929 65.0000 -204.2882080 -204.2892853 0.0010774 -203.9204898 1.5822 1.6742 70.0000 -204.3212090 -204.3212183 0.0000093 -204.3148479 1.5607 0.0532 75.0000 -204.3213973 -204.3213974 0.0000001 -204.3213548 1.5604 0.0003 80.0000 -204.3213993 -204.3213993 0.0000000 -204.3213989 1.5604 0.0000 80.000000000000000 QUENCHING END FOR TPAR