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_83.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 = 83 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: 83 8300 main_MD> Size of nv and nvoiz: 83 8300 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 = 83 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> 1.9556073040372962E-002 3.9055096021920155E-004 6.5658820920251382E-002 initial drift of cluster / NP1 for coalescence init> 0.27753803903519020 0.30936578311036955 0.31882997957987230 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9265955336647217E-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) 0.25620 -0.22374 2.88381 force_rgl> df(natom) 2.43854 -0.66135 -0.00494 preparo> THERMALIZATION PROCESS AT 320.91354800770989 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -210.89883936721796 3.3448504079346932 -214.24368977515266 3.7672880917978530E-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) 1.67177 1.13128 1.62954 force_rgl> df(natom) -0.25300 0.51202 0.28091 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -210.9003390 -214.4069780 3.5066390 -210.9003326 1.7842 322.6724 10.0000 -210.9003106 -214.3059888 3.4056782 -210.9004060 1.7842 325.4924 15.0000 -210.8995467 -214.1818022 3.2822555 -210.9002773 1.7842 324.6033 20.0000 -210.9025243 -214.6621451 3.7596209 -210.9004130 1.7842 325.0543 25.0000 -210.9000008 -214.1898088 3.2898080 -210.9004357 1.7842 325.7975 30.0000 -210.9005117 -214.3217283 3.4212166 -210.9003393 1.7842 324.6771 35.0000 -210.9016088 -214.9330009 4.0313920 -210.9004780 1.7842 325.6624 40.0000 -210.8994617 -214.2482360 3.3487742 -210.9003056 1.7842 323.8874 45.0000 -210.8997446 -214.2870860 3.3873415 -210.9004786 1.7842 325.6103 50.0000 -210.9002355 -214.3096535 3.4094180 -210.9003925 1.7842 325.1479 55.0000 -218.0448961 -218.0448961 0.0000000 -217.9625027 1.4131 3.5357 60.0000 -218.0448961 -218.0448961 0.0000000 -218.0448961 1.4087 0.0000 60.000000000000000 QUENCHING END FOR TPAR