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_62.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 = 62 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: 62 6200 main_MD> Size of nv and nvoiz: 62 6200 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 = 62 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> 0.17042904027271763 2.9785399735109810E-002 -9.9893626531174201E-002 initial drift of cluster / NP1 for coalescence init> 0.31251584003103133 0.33230843709418267 0.26533441683285325 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8502944150906549E-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) -0.02949 0.16558 -0.00807 force_rgl> df(natom) -1.64222 0.48939 0.23920 preparo> THERMALIZATION PROCESS AT 296.54701756747880 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -155.20382581441748 2.6065553121211265 -157.81038112653860 3.7776958682879944E-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) 0.69537 0.92354 0.21690 force_rgl> df(natom) -1.32486 -1.26826 -1.57980 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -155.2056526 -158.0749630 2.8693105 -155.2051648 1.7680 331.3407 10.0000 -155.2047397 -157.7685274 2.5637877 -155.2050810 1.7680 330.1322 15.0000 -155.2051606 -157.7218466 2.5166860 -155.2051356 1.7680 329.8084 20.0000 -155.2042015 -157.6358607 2.4316592 -155.2051144 1.7680 329.0904 25.0000 -155.2049554 -157.7044687 2.4995133 -155.2051452 1.7680 330.7918 30.0000 -155.2046563 -157.7233276 2.5186714 -155.2052136 1.7680 330.9319 35.0000 -155.2055096 -157.8090140 2.6035044 -155.2051382 1.7680 329.4800 40.0000 -155.2057092 -158.0543142 2.8486050 -155.2049543 1.7680 320.5682 45.0000 -155.2042179 -157.7274891 2.5232713 -155.2049914 1.7680 329.6550 50.0000 -155.2045636 -157.7847762 2.5802126 -155.2050847 1.7680 329.6906 55.0000 -160.5672882 -160.5672882 0.0000000 -160.4929927 1.4304 4.0371 60.0000 -160.5672883 -160.5672883 0.0000000 -160.5672883 1.4257 0.0000 60.000000000000000 QUENCHING END FOR TPAR