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> -1.6746445176453052E-002 -1.3762513847561593E-002 -3.0116923771707604E-002 initial drift of cluster / NP1 for coalescence init> 0.29420503019215677 0.30950185578472783 0.29129162074774462 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8346534378327240E-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) 0.44443 -2.53267 -0.75100 force_rgl> df(natom) 0.32641 0.97265 1.27421 preparo> THERMALIZATION PROCESS AT 292.06430317189785 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -123.90388345098148 1.6984403882763122 -125.60232383925779 3.7495607750043236E-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) 0.23064 -0.19427 0.39129 force_rgl> df(natom) -0.78132 -1.68792 -1.53491 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -123.9049960 -125.9054496 2.0004536 -123.9048681 1.7385 311.8885 10.0000 -123.9042988 -125.8264315 1.9221328 -123.9048312 1.7385 314.2916 15.0000 -123.9048892 -126.0127777 2.1078885 -123.9048885 1.7385 312.0081 20.0000 -123.9046323 -125.8476576 1.9430254 -123.9049012 1.7385 314.4877 25.0000 -123.9054012 -126.0434974 2.1380962 -123.9049145 1.7385 313.7400 30.0000 -123.9043020 -125.6982932 1.7939912 -123.9048521 1.7385 313.6496 35.0000 -123.9061347 -126.1146323 2.2084976 -123.9048813 1.7385 314.0466 40.0000 -123.9045506 -125.8172788 1.9127281 -123.9048681 1.7385 313.7375 45.0000 -123.9050436 -125.9468649 2.0418213 -123.9048476 1.7385 312.5994 50.0000 -123.9061774 -126.3282169 2.4220395 -123.9048818 1.7385 311.5648 55.0000 -128.0242142 -128.0242143 0.0000002 -127.9781905 1.4384 3.0239 60.0000 -128.0242156 -128.0242156 0.0000000 -128.0242155 1.4350 0.0000 60.000000000000000 QUENCHING END FOR TPAR