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_71.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 = 71 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: 71 7100 main_MD> Size of nv and nvoiz: 71 7100 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 = 71 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> 0.15198188400999538 5.0303768912668863E-002 -7.4797630095376114E-002 initial drift of cluster / NP1 for coalescence init> 0.32121315785715077 0.33330494473627298 0.26983115660865975 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7933485869970781E-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) 1.83643 1.00959 -0.73383 force_rgl> df(natom) 0.64525 0.61825 -0.34287 preparo> THERMALIZATION PROCESS AT 279.95397769552369 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -179.89168434001013 2.4711108627162490 -182.36279520272637 3.6603971789075441E-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) -0.87787 -0.30849 -1.19829 force_rgl> df(natom) -1.79669 -0.79243 -1.14563 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -179.8921114 -182.5851964 2.6930850 -179.8919439 1.7239 283.6923 10.0000 -179.8929989 -182.6700326 2.7770337 -179.8920468 1.7239 284.9136 15.0000 -179.8919776 -182.4136642 2.5216866 -179.8920674 1.7239 285.1208 20.0000 -179.8927050 -182.6738829 2.7811779 -179.8918859 1.7239 283.4556 25.0000 -179.8928672 -182.5642576 2.6713904 -179.8920111 1.7239 284.8717 30.0000 -179.8923181 -182.4137166 2.5213985 -179.8920668 1.7239 285.7605 35.0000 -179.8923402 -182.6797089 2.7873687 -179.8919733 1.7239 284.2561 40.0000 -179.8925023 -182.6497873 2.7572851 -179.8920237 1.7239 285.1083 45.0000 -179.8912418 -182.3661701 2.4749282 -179.8920449 1.7239 285.8869 50.0000 -179.8923837 -182.7546913 2.8623076 -179.8920422 1.7239 285.0566 55.0000 -185.2835197 -185.2835197 0.0000000 -185.2250132 1.4128 2.8463 60.0000 -185.2835197 -185.2835197 0.0000000 -185.2835197 1.4094 0.0000 60.000000000000000 QUENCHING END FOR TPAR