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_87.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 = 87 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: 87 8700 main_MD> Size of nv and nvoiz: 87 8700 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 = 87 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> 0.14329986180542958 6.6331385643580112E-002 -6.5634975218959724E-002 initial drift of cluster / NP1 for coalescence init> 0.32707532730992678 0.34103002605461574 0.29980446787305981 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8315092136919719E-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) -0.63466 0.32256 -0.80495 force_rgl> df(natom) -1.03701 1.09244 -0.74247 preparo> THERMALIZATION PROCESS AT 292.38396679511487 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -221.28149771421272 3.2081448964854427 -224.48964261069816 3.8017232378629028E-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) 0.96184 1.40301 -0.35065 force_rgl> df(natom) 2.14397 2.07886 1.86757 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -221.2827095 -224.9490900 3.6663805 -221.2822019 1.8013 323.9710 10.0000 -221.2823159 -224.8233410 3.5410250 -221.2820897 1.8013 321.7104 15.0000 -221.2820475 -224.7706317 3.4885843 -221.2821604 1.8013 322.6550 20.0000 -221.2831364 -225.1606261 3.8774897 -221.2821085 1.8013 322.1940 25.0000 -221.2813813 -224.7772735 3.4958922 -221.2821183 1.8013 322.0579 30.0000 -221.2814860 -224.8004106 3.5189246 -221.2820150 1.8013 321.2335 35.0000 -221.2846978 -225.4945685 4.2098707 -221.2821159 1.8013 322.6600 40.0000 -221.2825833 -225.0698051 3.7872218 -221.2821342 1.8013 323.3058 45.0000 -221.2826766 -225.1075631 3.8248865 -221.2821354 1.8013 321.8455 50.0000 -221.2811758 -224.9371594 3.6559836 -221.2821037 1.8013 322.0215 55.0000 -228.6217859 -228.6217860 0.0000000 -228.5328925 1.4320 3.3699 60.0000 -228.6217861 -228.6217861 0.0000000 -228.6217861 1.4275 0.0000 60.000000000000000 QUENCHING END FOR TPAR