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_51.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 = 51 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: 51 5100 main_MD> Size of nv and nvoiz: 51 5100 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 = 51 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> -5.1592772156972303E-003 -1.8086431602181052E-002 -4.2972518141967654E-002 initial drift of cluster / NP1 for coalescence init> 0.29514942717749582 0.30436800518324736 0.29384333567155924 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7285181987076221E-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) -0.65359 1.25362 -1.79336 force_rgl> df(natom) 1.77419 1.30994 1.38546 preparo> THERMALIZATION PROCESS AT 1205.7488660675485 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -110.97928958291563 8.1677929731923964 -119.14708255610802 6.1627734945715845E-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) -0.68482 -0.48256 -2.35541 force_rgl> df(natom) -1.32729 0.19263 -1.02498 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -110.9736370 -119.0538119 8.0801749 -110.9770120 2.8703 1211.9651 10.0000 -110.9754356 -117.3800913 6.4046557 -110.9772311 2.8702 1194.9943 15.0000 -110.9804637 -118.2349246 7.2544609 -110.9770118 2.8703 1155.2254 20.0000 -110.9747838 -118.3258789 7.3510951 -110.9769831 2.8703 1172.5082 25.0000 -110.9763716 -119.0968611 8.1204895 -110.9769453 2.8703 1182.3767 30.0000 -110.9772868 -117.6697481 6.6924613 -110.9771580 2.8702 1183.1240 35.0000 -110.9813695 -119.0874629 8.1060934 -110.9769242 2.8703 1170.9512 40.0000 -110.9743603 -117.9101412 6.9357808 -110.9772193 2.8702 1178.4393 45.0000 -110.9782804 -119.9910500 9.0127697 -110.9771352 2.8702 1200.7030 50.0000 -110.9764535 -118.9485153 7.9720619 -110.9770319 2.8702 1199.4835 55.0000 -128.7246495 -128.7385471 0.0138976 -127.7876558 1.6479 19.3723 60.0000 -128.8137072 -128.8137073 0.0000000 -128.8066544 1.5738 0.1782 65.0000 -128.8137075 -128.8137075 0.0000000 -128.8137074 1.5733 0.0000 65.000000000000000 QUENCHING END FOR TPAR