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_56.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 = 56 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: 56 5600 main_MD> Size of nv and nvoiz: 56 5600 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 = 56 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> 0.17554267004437207 7.1291739122024467E-002 -9.6665666674069381E-002 initial drift of cluster / NP1 for coalescence init> 0.31877721852627544 0.32366010733164485 0.27861045374876825 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9414959530993337E-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) 0.03257 1.48599 0.07843 force_rgl> df(natom) 2.77795 -1.10363 -0.01151 preparo> THERMALIZATION PROCESS AT 327.22256660548572 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -139.28230818509468 2.5391869031232308 -141.82149508821792 3.8010880208015185E-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) 1.15068 -0.91078 -0.17740 force_rgl> df(natom) -0.70423 -0.41770 -0.41008 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -139.2820781 -141.9102247 2.6281466 -139.2817808 1.7707 356.5025 10.0000 -139.2822323 -142.0458247 2.7635924 -139.2817216 1.7707 355.1025 15.0000 -139.2811181 -141.8269890 2.5458710 -139.2819242 1.7707 361.9022 20.0000 -139.2825193 -141.7219032 2.4393839 -139.2818150 1.7707 361.5114 25.0000 -139.2808493 -141.8356708 2.5548215 -139.2817672 1.7707 358.9035 30.0000 -139.2828216 -142.1501651 2.8673434 -139.2817892 1.7707 355.7323 35.0000 -139.2818322 -142.2064937 2.9246615 -139.2817810 1.7707 358.2898 40.0000 -139.2816858 -141.7847188 2.5030330 -139.2817625 1.7707 361.9999 45.0000 -139.2816984 -141.7648311 2.4831326 -139.2817706 1.7707 358.0423 50.0000 -139.2806917 -141.7021918 2.4215001 -139.2817346 1.7707 355.6752 55.0000 -144.5835853 -144.5841792 0.0005939 -144.5010141 1.4141 4.5289 60.0000 -144.6787348 -144.6787348 0.0000000 -144.6624593 1.4031 0.3016 65.0000 -144.6787348 -144.6787348 0.0000000 -144.6787348 1.4020 0.0000 65.000000000000000 QUENCHING END FOR TPAR