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_70.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 = 70 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: 70 7000 main_MD> Size of nv and nvoiz: 70 7000 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 = 70 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> 2.2388554414818886E-002 -1.4623695044033777E-002 4.1127240428423507E-002 initial drift of cluster / NP1 for coalescence init> 0.28722453663131431 0.32346065976425969 0.30927679898530608 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7739604651195958E-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) -2.17085 -0.53599 -1.34284 force_rgl> df(natom) 0.61508 -0.66899 -0.95563 preparo> THERMALIZATION PROCESS AT 272.28485133891502 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -176.83467931360391 2.8360871773144329 -179.67076649091834 3.7099033259047325E-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) 1.32254 0.54498 0.15667 force_rgl> df(natom) 2.27144 2.34089 0.72371 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -176.8343463 -179.5850968 2.7507505 -176.8343575 1.7466 312.0690 10.0000 -176.8343379 -179.5754932 2.7411553 -176.8343221 1.7466 311.3293 15.0000 -176.8347476 -179.7962037 2.9614561 -176.8344759 1.7466 312.2105 20.0000 -176.8328561 -179.2021324 2.3692763 -176.8343821 1.7466 310.2594 25.0000 -176.8340079 -179.6340590 2.8000511 -176.8343334 1.7466 311.2758 30.0000 -176.8349501 -179.7455247 2.9105746 -176.8343696 1.7466 311.0396 35.0000 -176.8340314 -179.6537879 2.8197565 -176.8344067 1.7466 311.7020 40.0000 -176.8341645 -179.7229416 2.8887771 -176.8344095 1.7466 310.5415 45.0000 -176.8350691 -179.7759634 2.9408943 -176.8344074 1.7466 312.4952 50.0000 -176.8340621 -179.6228441 2.7887820 -176.8343734 1.7466 311.5487 55.0000 -182.4361295 -182.4361295 0.0000000 -182.3673772 1.4208 3.3656 60.0000 -182.4361295 -182.4361295 0.0000000 -182.4361295 1.4168 0.0000 60.000000000000000 QUENCHING END FOR TPAR