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_76.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 = 76 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: 76 7600 main_MD> Size of nv and nvoiz: 76 7600 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 = 76 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> 1.1247478670624688E-002 2.9984054817516815E-003 7.4018861304494601E-002 initial drift of cluster / NP1 for coalescence init> 0.27242681583874839 0.32405016685075322 0.30997979624761723 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9855264018878724E-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) -2.23322 0.53670 -0.36348 force_rgl> df(natom) 1.91843 -1.13028 -3.11731 preparo> THERMALIZATION PROCESS AT 341.15553536672962 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -191.68052895732120 3.7297124708691554 -195.41024142819035 3.8357000363153964E-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) -0.40179 -0.12712 0.52658 force_rgl> df(natom) -0.11190 0.91889 0.78238 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -191.6791168 -195.0676660 3.3885492 -191.6792447 1.8125 342.7301 10.0000 -191.6790538 -195.1525036 3.4734498 -191.6793431 1.8125 343.9179 15.0000 -191.6792848 -194.8608452 3.1815604 -191.6792854 1.8125 338.8707 20.0000 -191.6787678 -194.9107252 3.2319574 -191.6793126 1.8125 341.8631 25.0000 -191.6787679 -195.1351299 3.4563621 -191.6792960 1.8125 343.2814 30.0000 -191.6793533 -195.3481061 3.6687528 -191.6793440 1.8125 344.8080 35.0000 -191.6798684 -194.9305537 3.2506852 -191.6792912 1.8125 344.7245 40.0000 -191.6790902 -194.9165128 3.2374226 -191.6795337 1.8125 344.6476 45.0000 -191.6787221 -195.0650042 3.3862821 -191.6792686 1.8125 342.7886 50.0000 -191.6784600 -194.7175416 3.0390817 -191.6793940 1.8125 343.4818 55.0000 -198.4815417 -198.4815995 0.0000578 -198.3712809 1.4396 4.1044 60.0000 -198.4827226 -198.4827309 0.0000083 -198.4823783 1.4334 0.0021 65.0000 -198.4829185 -198.4829202 0.0000017 -198.4828319 1.4333 0.0004 70.0000 -198.4830667 -198.4830691 0.0000024 -198.4829897 1.4333 0.0003 75.0000 -198.4834694 -198.4834799 0.0000105 -198.4831999 1.4333 0.0009 80.0000 -198.4879605 -198.4879663 0.0000058 -198.4856067 1.4332 0.0101 85.0000 -198.4880121 -198.4880121 0.0000000 -198.4880059 1.4330 0.0001 90.0000 -198.4880121 -198.4880121 0.0000000 -198.4880121 1.4330 0.0000 90.000000000000000 QUENCHING END FOR TPAR