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_94.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 = 94 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: 94 9400 main_MD> Size of nv and nvoiz: 94 9400 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 = 94 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> 0.14607262599790971 7.1261920619547642E-002 -5.5815138059338756E-002 initial drift of cluster / NP1 for coalescence init> 0.32128475635056886 0.33539925943772497 0.30756380962569208 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8781199526471401E-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) -0.80256 -1.35650 -1.02081 force_rgl> df(natom) -0.67295 0.06500 -2.86028 preparo> THERMALIZATION PROCESS AT 306.96626500166354 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -239.83186256758495 4.1412156070083208 -243.97307817459327 3.8063422201025754E-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) -0.37407 -0.23831 -0.19990 force_rgl> df(natom) -0.22325 -0.21914 0.33650 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -239.8296370 -242.8323134 3.0026764 -239.8306126 1.8124 327.5351 10.0000 -239.8294110 -243.7303490 3.9009381 -239.8308585 1.8124 328.4293 15.0000 -239.8307002 -243.9544753 4.1237751 -239.8306893 1.8124 327.9488 20.0000 -239.8299021 -243.9276229 4.0977208 -239.8307788 1.8124 329.7248 25.0000 -239.8302169 -243.7176757 3.8874588 -239.8306827 1.8124 327.6222 30.0000 -239.8304519 -243.9257958 4.0953439 -239.8307187 1.8124 327.8856 35.0000 -239.8324135 -244.1903084 4.3578949 -239.8307458 1.8124 329.0637 40.0000 -239.8298827 -243.8374847 4.0076020 -239.8307179 1.8124 329.9941 45.0000 -239.8305246 -243.8274138 3.9968893 -239.8307130 1.8124 328.2195 50.0000 -239.8285972 -243.1725411 3.3439440 -239.8307348 1.8124 327.9852 55.0000 -248.1052083 -248.1052083 0.0000000 -247.9995328 1.4173 3.8602 60.0000 -248.1052083 -248.1052083 0.0000000 -248.1052083 1.4122 0.0000 60.000000000000000 QUENCHING END FOR TPAR