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_48.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 = 48 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: 48 4800 main_MD> Size of nv and nvoiz: 48 4800 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 = 48 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> 0.14099748519023811 3.5459843875057594E-002 -0.12006618635971004 initial drift of cluster / NP1 for coalescence init> 0.32745102489500266 0.31506910636548102 0.29765174509887560 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8252045161057679E-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) -0.34935 1.29196 -1.06051 force_rgl> df(natom) -0.23501 0.74197 -0.37725 preparo> THERMALIZATION PROCESS AT 288.77931424884616 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -118.80925634527422 1.7888524574043696 -120.59810880267860 3.7408672305877424E-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) 0.61615 0.58127 -0.42625 force_rgl> df(natom) 2.86539 3.92747 2.05530 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -118.8096569 -120.7780194 1.9683625 -118.8096232 1.7255 305.6184 10.0000 -118.8090190 -120.6097180 1.8006990 -118.8096485 1.7255 303.9563 15.0000 -118.8092335 -120.4984570 1.6892235 -118.8096907 1.7255 306.3520 20.0000 -118.8091616 -120.6662447 1.8570831 -118.8096758 1.7255 307.9720 25.0000 -118.8091595 -120.5099420 1.7007826 -118.8096024 1.7255 305.4614 30.0000 -118.8106551 -120.8502253 2.0395702 -118.8097585 1.7255 308.8416 35.0000 -118.8083019 -120.4941531 1.6858513 -118.8096822 1.7255 308.5354 40.0000 -118.8097466 -120.6771231 1.8673765 -118.8097407 1.7255 307.7152 45.0000 -118.8095263 -120.6820346 1.8725082 -118.8096448 1.7255 305.3297 50.0000 -118.8097591 -120.7067358 1.8969767 -118.8096981 1.7255 306.6995 55.0000 -122.6924002 -122.6925290 0.0001288 -122.6174094 1.4372 3.3702 60.0000 -122.6934110 -122.6934110 0.0000000 -122.6933405 1.4315 0.0027 65.0000 -122.6934110 -122.6934110 0.0000000 -122.6934110 1.4315 0.0000 65.000000000000000 QUENCHING END FOR TPAR