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_21.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 = 21 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: 21 2100 main_MD> Size of nv and nvoiz: 21 2100 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 = 21 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> -7.3287576670271359E-002 -4.3135673967826041E-002 2.3371530872706797E-002 initial drift of cluster / NP1 for coalescence init> 0.35931047414213685 0.37804966423326480 0.27920645050355952 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.4955502198678557E-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) -2.44125 3.61382 -5.20933 force_rgl> df(natom) 1.50119 -2.52714 -5.37430 preparo> THERMALIZATION PROCESS AT 1067.0970993983581 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -43.460253648362901 2.4710637054996836 -45.931317353862582 5.5668385229978423E-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) 2.18836 0.74826 -1.63469 force_rgl> df(natom) 0.46344 0.99453 0.34502 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -43.4590508 -46.8961370 3.4370862 -43.4615308 2.4290 1110.8508 10.0000 -43.4617100 -47.0091060 3.5473960 -43.4615877 2.4290 1113.9807 15.0000 -43.4607537 -46.1338631 2.6731095 -43.4616405 2.4290 1091.9602 20.0000 -43.4617213 -46.3689752 2.9072539 -43.4616621 2.4289 1131.2682 25.0000 -43.4623445 -46.7103927 3.2480482 -43.4617588 2.4289 1146.4993 30.0000 -43.4647391 -47.6179502 4.1532111 -43.4617376 2.4289 1137.6457 35.0000 -43.4605439 -46.5836157 3.1230718 -43.4616632 2.4289 1151.4281 40.0000 -43.4633037 -46.7990815 3.3357778 -43.4617646 2.4289 1147.7732 45.0000 -43.4613742 -46.6316044 3.1702302 -43.4617546 2.4289 1210.2934 50.0000 -43.4585353 -46.4048342 2.9462990 -43.4617420 2.4289 1158.9626 55.0000 -50.9757131 -50.9757173 0.0000042 -50.6002535 1.4911 24.5322 60.0000 -50.9757249 -50.9757249 0.0000000 -50.9757243 1.4418 0.0001 65.0000 -50.9757249 -50.9757249 0.0000000 -50.9757249 1.4418 0.0000 65.000000000000000 QUENCHING END FOR TPAR