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_88.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 = 88 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: 88 8800 main_MD> Size of nv and nvoiz: 88 8800 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 = 88 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> 0.14222285067547347 6.6568981037143260E-002 -5.7274394215563712E-002 initial drift of cluster / NP1 for coalescence init> 0.32345947813560161 0.33715959613613028 0.30247883930010483 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9355495503022896E-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) 1.35865 -2.20520 -1.32442 force_rgl> df(natom) 1.21749 -3.10204 2.24912 preparo> THERMALIZATION PROCESS AT 325.30653748709074 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -223.73963325968353 4.3812674279094397 -228.12090068759298 3.8090483462140763E-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) 1.00166 1.76461 1.02761 force_rgl> df(natom) -0.02195 -0.80412 -0.67956 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -223.7376812 -227.2078731 3.4701919 -223.7380458 1.8126 315.5624 10.0000 -223.7374098 -227.3459129 3.6085032 -223.7381231 1.8126 317.3201 15.0000 -223.7373147 -227.2920147 3.5547000 -223.7379901 1.8126 316.6721 20.0000 -223.7376881 -227.1954119 3.4577238 -223.7379990 1.8126 315.9184 25.0000 -223.7376502 -227.5355308 3.7978806 -223.7379948 1.8126 316.5338 30.0000 -223.7377807 -227.2814388 3.5436581 -223.7381298 1.8126 316.5606 35.0000 -223.7376298 -227.1993419 3.4617121 -223.7380477 1.8126 317.2323 40.0000 -223.7378426 -227.2205662 3.4827235 -223.7380363 1.8126 317.3472 45.0000 -223.7380035 -227.3973902 3.6593867 -223.7379426 1.8126 317.2900 50.0000 -223.7375955 -227.1140297 3.3764343 -223.7379921 1.8126 315.0784 55.0000 -231.1430201 -231.1430378 0.0000178 -230.9865979 1.4463 3.9120 60.0000 -231.1430991 -231.1430991 0.0000000 -231.1430935 1.4384 0.0001 65.0000 -231.1430991 -231.1430991 0.0000000 -231.1430991 1.4384 0.0000 65.000000000000000 QUENCHING END FOR TPAR