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_32.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 = 32 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: 32 3200 main_MD> Size of nv and nvoiz: 32 3200 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 = 32 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> -3.0075146235780892E-002 -2.4249678242675543E-002 5.5267196128745866E-002 initial drift of cluster / NP1 for coalescence init> 0.30431159673119135 0.34025680778220591 0.26946558212033112 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5915147680715734E-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) 3.04573 1.45921 -1.47911 force_rgl> df(natom) -0.45026 0.34283 -3.09792 preparo> THERMALIZATION PROCESS AT 1122.3862722860715 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -64.583180292757078 5.0262505536533020 -69.609430846410376 6.5325316821998125E-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) 0.77186 -1.62809 -1.80219 force_rgl> df(natom) 2.28253 3.41802 3.34970 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -64.5845074 -70.6478311 6.0633237 -64.5861002 2.9579 1522.4014 10.0000 -64.5835506 -71.5097930 6.9262424 -64.5859758 2.9579 1519.8667 15.0000 -64.5864307 -70.5470765 5.9606458 -64.5861474 2.9579 1569.9320 20.0000 -64.5838994 -71.5375974 6.9536980 -64.5858966 2.9579 1555.7124 25.0000 -64.5856342 -71.4657374 6.8801033 -64.5858611 2.9579 1508.4964 30.0000 -64.5853469 -70.3258585 5.7405116 -64.5859060 2.9579 1577.0049 35.0000 -64.5850388 -70.4874710 5.9024322 -64.5862249 2.9579 1547.7702 40.0000 -64.5834094 -70.6223034 6.0388940 -64.5860345 2.9579 1518.6377 45.0000 -64.5834411 -71.3645657 6.7811246 -64.5856252 2.9580 1516.7690 50.0000 -64.5868173 -72.3235992 7.7367819 -64.5859347 2.9579 1524.2227 55.0000 -78.1937162 -78.1940070 0.0002908 -77.8097885 1.6460 18.2266 60.0000 -78.2694561 -78.2694640 0.0000080 -78.2421064 1.6031 0.4287 65.0000 -78.2695206 -78.2695206 0.0000000 -78.2695111 1.6003 0.0002 70.0000 -78.2695207 -78.2695207 0.0000000 -78.2695207 1.6003 0.0000 70.000000000000000 QUENCHING END FOR TPAR