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_69.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 = 69 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: 69 6900 main_MD> Size of nv and nvoiz: 69 6900 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 = 69 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> 5.3751756365613287E-002 -5.9903243334005964E-002 -0.11512854642391296 initial drift of cluster / NP1 for coalescence init> 0.34600453854098878 0.35431975190665066 0.32092241499056512 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8903553911851299E-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) -0.80848 -0.43471 0.67953 force_rgl> df(natom) 3.38946 -0.66120 0.48489 preparo> THERMALIZATION PROCESS AT 309.45738420389040 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -174.27327500537913 3.5347406704104065 -177.80801567578953 3.6931324915995148E-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) 0.08703 -0.47281 -0.10765 force_rgl> df(natom) 2.00170 0.94727 2.31023 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -174.2708178 -176.9735856 2.7027678 -174.2717994 1.7404 318.9482 10.0000 -174.2709997 -176.8354884 2.5644887 -174.2719539 1.7404 320.1483 15.0000 -174.2719406 -177.2787081 3.0067676 -174.2719050 1.7404 319.8443 20.0000 -174.2713182 -176.6359356 2.3646174 -174.2719537 1.7404 319.3293 25.0000 -174.2710010 -176.7457049 2.4747038 -174.2719030 1.7404 319.5406 30.0000 -174.2743264 -177.6618028 3.3874764 -174.2718578 1.7404 318.5919 35.0000 -174.2712729 -177.2661230 2.9948501 -174.2718980 1.7404 320.0313 40.0000 -174.2723370 -177.1331383 2.8608014 -174.2717760 1.7404 318.1617 45.0000 -174.2722637 -177.0281906 2.7559269 -174.2718630 1.7404 319.3161 50.0000 -174.2721377 -177.2709588 2.9988211 -174.2719362 1.7404 319.7108 55.0000 -179.9725190 -179.9725190 0.0000000 -179.9164348 1.4048 3.0479 60.0000 -179.9725190 -179.9725190 0.0000000 -179.9725190 1.4015 0.0000 60.000000000000000 QUENCHING END FOR TPAR