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_34.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 = 34 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: 34 3400 main_MD> Size of nv and nvoiz: 34 3400 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 = 34 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> 3.1063265621603494E-002 -0.16081076284375773 -0.14557494496999077 initial drift of cluster / NP1 for coalescence init> 0.34909389886146797 0.33285624898263078 0.31850836977294333 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8750486178812666E-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) 3.19294 0.92778 0.20517 force_rgl> df(natom) -2.37926 2.87319 -0.71004 preparo> THERMALIZATION PROCESS AT 305.35982811003367 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -82.444467494477749 1.2492638014267963 -83.693731295904541 3.7609065885838542E-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) 0.31695 0.69485 0.04789 force_rgl> df(natom) -1.17829 -0.78360 -0.25106 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -82.4435389 -83.4613905 1.0178516 -82.4444467 1.7013 297.7323 10.0000 -82.4442987 -83.6335847 1.1892860 -82.4444687 1.7013 295.8532 15.0000 -82.4437119 -83.6168556 1.1731437 -82.4445236 1.7013 301.5477 20.0000 -82.4445148 -83.7872864 1.3427716 -82.4445190 1.7013 300.7255 25.0000 -82.4446725 -83.7794460 1.3347735 -82.4444480 1.7013 296.5606 30.0000 -82.4447690 -83.8908667 1.4460977 -82.4445693 1.7013 297.8824 35.0000 -82.4449711 -83.9047095 1.4597383 -82.4445045 1.7013 293.9117 40.0000 -82.4450314 -83.9551764 1.5101450 -82.4444400 1.7013 291.3379 45.0000 -82.4444807 -83.7416920 1.2972113 -82.4444547 1.7013 291.2207 50.0000 -82.4442878 -83.5979852 1.1536974 -82.4444910 1.7013 291.3873 55.0000 -85.0836119 -85.0836119 0.0000001 -85.0454865 1.4535 3.5346 60.0000 -85.0836124 -85.0836124 0.0000000 -85.0836123 1.4499 0.0000 60.000000000000000 QUENCHING END FOR TPAR