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> 2.0260592748902968E-002 -1.0154090704947700E-002 5.4456004244491818E-002 initial drift of cluster / NP1 for coalescence init> 0.28349609608203491 0.32030329123027634 0.31735670387250925 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7411672408700028E-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) 1.40109 1.01271 0.84815 force_rgl> df(natom) -1.58859 -2.53285 -3.46110 preparo> THERMALIZATION PROCESS AT 262.69773856478298 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -179.36422116279289 2.8777440265219796 -182.24196518931487 3.7238366957317333E-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) 0.47569 1.26728 0.86517 force_rgl> df(natom) -0.02597 -0.35722 0.62653 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -179.3627335 -181.8611065 2.4983731 -179.3632257 1.7547 284.3343 10.0000 -179.3633327 -181.9171857 2.5538530 -179.3633052 1.7547 286.0190 15.0000 -179.3646084 -182.0879566 2.7233482 -179.3632388 1.7547 283.5854 20.0000 -179.3631105 -181.9643566 2.6012461 -179.3632163 1.7547 285.6022 25.0000 -179.3632541 -181.9080287 2.5447747 -179.3632653 1.7547 284.9878 30.0000 -179.3629971 -182.2730843 2.9100872 -179.3632424 1.7547 286.1993 35.0000 -179.3618686 -181.6122386 2.2503701 -179.3631720 1.7547 284.5984 40.0000 -179.3630625 -181.8867352 2.5236727 -179.3631889 1.7547 282.8477 45.0000 -179.3631423 -182.1462528 2.7831105 -179.3632709 1.7547 285.5369 50.0000 -179.3628787 -181.8763325 2.5134538 -179.3633210 1.7547 284.1904 55.0000 -184.7279382 -184.7285600 0.0006218 -184.6277605 1.4477 3.4096 60.0000 -184.7314312 -184.7314313 0.0000002 -184.7309850 1.4416 0.0051 65.0000 -184.7314325 -184.7314325 0.0000000 -184.7314323 1.4416 0.0000 65.000000000000000 QUENCHING END FOR TPAR