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_91.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 = 91 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: 91 9100 main_MD> Size of nv and nvoiz: 91 9100 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 = 91 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> 3.6369926650143256E-002 -1.7667301062908463E-002 6.0538955166523453E-002 initial drift of cluster / NP1 for coalescence init> 0.29738026830326370 0.31422861030762100 0.29838675440453616 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9621664546340153E-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) -1.67593 0.12882 -1.71081 force_rgl> df(natom) 0.44081 0.48743 -2.04156 preparo> THERMALIZATION PROCESS AT 333.26042672444248 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -230.63931980503938 3.6202811164711859 -234.25960092151055 3.9302154573681231E-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) -1.91019 -2.52359 -2.52102 force_rgl> df(natom) 0.32186 -0.07312 2.12471 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -230.6385505 -234.8007308 4.1621803 -230.6385201 1.8689 352.1660 10.0000 -230.6384025 -234.8168601 4.1784576 -230.6384433 1.8689 352.5112 15.0000 -230.6393696 -234.8714470 4.2320774 -230.6384078 1.8689 349.0481 20.0000 -230.6382266 -234.5624681 3.9242415 -230.6383156 1.8690 349.1504 25.0000 -230.6399020 -235.0341841 4.3942821 -230.6385004 1.8689 351.1234 30.0000 -230.6382267 -234.3994273 3.7612006 -230.6383391 1.8690 349.7811 35.0000 -230.6388344 -235.2522705 4.6134361 -230.6384534 1.8689 348.7298 40.0000 -230.6386375 -234.8443216 4.2056841 -230.6384435 1.8689 349.9156 45.0000 -230.6396129 -234.8877799 4.2481670 -230.6383943 1.8689 351.0889 50.0000 -230.6372804 -234.7225284 4.0852480 -230.6384166 1.8689 350.7185 55.0000 -239.2011777 -239.2012176 0.0000399 -239.0876101 1.4513 3.8641 60.0000 -239.2016407 -239.2016408 0.0000001 -239.2015625 1.4457 0.0005 65.0000 -239.2016423 -239.2016423 0.0000000 -239.2016420 1.4457 0.0000 65.000000000000000 QUENCHING END FOR TPAR