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_14.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 = 14 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: 14 1400 main_MD> Size of nv and nvoiz: 14 1400 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 = 14 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> 6.0361655901239430E-002 2.5635973090896665E-002 -0.30788707566835022 initial drift of cluster / NP1 for coalescence init> 0.52419530306848161 0.40693139785225368 0.27159510671620940 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8934018966124261E-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) -2.49238 0.52111 -0.67659 force_rgl> df(natom) 0.59692 -0.74194 0.38085 preparo> THERMALIZATION PROCESS AT 310.40037939513650 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -31.803602067215458 0.40026279246442314 -32.203864859679882 3.9381398113214934E-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) -3.15188 -1.98060 -3.55139 force_rgl> df(natom) -0.31225 0.40089 0.29072 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -31.8041262 -32.3392696 0.5351434 -31.8038451 1.6348 337.4058 10.0000 -31.8040059 -32.4324934 0.6284875 -31.8038179 1.6348 336.2238 15.0000 -31.8039404 -32.4392838 0.6353435 -31.8038483 1.6348 320.4707 20.0000 -31.8039791 -32.4550253 0.6510462 -31.8038499 1.6348 334.5169 25.0000 -31.8038041 -32.4476659 0.6438618 -31.8038342 1.6348 327.6781 30.0000 -31.8035881 -32.3156889 0.5121008 -31.8038122 1.6348 320.4808 35.0000 -31.8041051 -32.5046872 0.7005821 -31.8038323 1.6348 326.1640 40.0000 -31.8037786 -32.3732926 0.5695140 -31.8038760 1.6348 331.1271 45.0000 -31.8036586 -32.3982280 0.5945694 -31.8037380 1.6348 317.9753 50.0000 -31.8033430 -32.3323625 0.5290195 -31.8037841 1.6348 309.6284 55.0000 -32.8667630 -32.8667633 0.0000003 -32.8414624 1.4562 3.5866 60.0000 -32.8667637 -32.8667637 0.0000000 -32.8667636 1.4518 0.0000 60.000000000000000 QUENCHING END FOR TPAR