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_47.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 = 47 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: 47 4700 main_MD> Size of nv and nvoiz: 47 4700 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 = 47 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> 0.14428108703347389 1.8692592278778997E-002 -0.13991376256178981 initial drift of cluster / NP1 for coalescence init> 0.33390053000675968 0.30827794952079768 0.28507629945936969 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7707084725314005E-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) 0.74568 -0.55894 0.52026 force_rgl> df(natom) -0.28558 0.11721 0.94994 preparo> THERMALIZATION PROCESS AT 271.37778888394485 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -116.88710648685792 1.4167707800162745 -118.30387726687420 3.6211316313856224E-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) -0.30790 -0.04053 -0.38211 force_rgl> df(natom) 0.96832 -0.66464 0.66623 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -116.8880856 -118.5693000 1.6812144 -116.8880075 1.6710 262.3260 10.0000 -116.8866859 -118.3184022 1.4317163 -116.8879625 1.6710 263.6684 15.0000 -116.8878837 -118.2352308 1.3473471 -116.8878774 1.6710 260.6937 20.0000 -116.8877590 -118.4650503 1.5772913 -116.8879464 1.6710 254.6349 25.0000 -116.8882137 -118.6002556 1.7120419 -116.8879069 1.6710 262.5229 30.0000 -116.8878342 -118.4910306 1.6031964 -116.8879096 1.6710 260.3529 35.0000 -116.8878640 -118.4292567 1.5413927 -116.8880213 1.6710 262.2286 40.0000 -116.8876353 -118.5763196 1.6886843 -116.8878877 1.6710 262.0679 45.0000 -116.8876716 -118.5804659 1.6927943 -116.8879368 1.6710 261.9748 50.0000 -116.8877579 -118.3331350 1.4453771 -116.8880033 1.6710 262.6229 55.0000 -120.1410294 -120.1410294 0.0000000 -120.0931878 1.4249 3.0646 60.0000 -120.1410294 -120.1410294 0.0000000 -120.1410294 1.4212 0.0000 60.000000000000000 QUENCHING END FOR TPAR