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_43.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 = 43 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: 43 4300 main_MD> Size of nv and nvoiz: 43 4300 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 = 43 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> -1.6944096576637806E-002 -0.12094665090267233 -0.11381774181526710 initial drift of cluster / NP1 for coalescence init> 0.37709563225240317 0.35332267972024911 0.32953290459018125 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9826214604611123E-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) 0.04974 0.39216 -1.06342 force_rgl> df(natom) 0.09687 -0.90945 2.08337 preparo> THERMALIZATION PROCESS AT 343.19151036935074 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -105.45850179341268 1.8263894911709182 -107.28489128458359 3.7927781387376842E-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) 0.57226 -1.00043 0.06775 force_rgl> df(natom) -3.74178 -6.13304 -4.83819 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -105.4595949 -107.6048792 2.1452843 -105.4596936 1.7428 344.6023 10.0000 -105.4611757 -107.6552368 2.1940612 -105.4597035 1.7428 342.1881 15.0000 -105.4587908 -107.1135919 1.6548011 -105.4596853 1.7428 341.7039 20.0000 -105.4595168 -107.3758958 1.9163790 -105.4596999 1.7428 340.0821 25.0000 -105.4600111 -107.4825043 2.0224931 -105.4597210 1.7428 342.3877 30.0000 -105.4590899 -107.2788558 1.8197660 -105.4598019 1.7428 346.3920 35.0000 -105.4593246 -107.2937626 1.8344380 -105.4597520 1.7428 344.7171 40.0000 -105.4605928 -107.4799288 2.0193360 -105.4597372 1.7428 345.8009 45.0000 -105.4595185 -107.4446804 1.9851619 -105.4596775 1.7428 341.4036 50.0000 -105.4599061 -107.3476746 1.8877685 -105.4596932 1.7428 346.0752 55.0000 -109.3873201 -109.3873201 0.0000000 -109.3368038 1.4269 4.0178 60.0000 -109.3873201 -109.3873201 0.0000000 -109.3873201 1.4228 0.0000 60.000000000000000 QUENCHING END FOR TPAR