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_31.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 = 31 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: 31 3100 main_MD> Size of nv and nvoiz: 31 3100 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 = 31 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> -6.0590320555278028E-002 -3.5199944568482980E-002 8.1746636576367201E-002 initial drift of cluster / NP1 for coalescence init> 0.28433047221157481 0.34739576719630089 0.25572087572783297 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5234690818193113E-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) -8.72209 -2.56657 3.37200 force_rgl> df(natom) -4.61576 -3.34722 1.56572 preparo> THERMALIZATION PROCESS AT 1076.1325050771875 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -64.144426416151731 6.5337776167275186 -70.678204032879250 6.0690083163401508E-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) 5.25462 2.52601 0.13765 force_rgl> df(natom) -2.43217 -1.66843 -3.41277 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -64.1437599 -70.3548210 6.2110611 -64.1402859 2.7674 1280.1647 10.0000 -64.1393325 -69.2148427 5.0755102 -64.1402495 2.7674 1262.1928 15.0000 -64.1370896 -68.7444326 4.6073430 -64.1403210 2.7674 1275.3258 20.0000 -64.1390877 -69.3361547 5.1970670 -64.1402871 2.7674 1244.5095 25.0000 -64.1420852 -69.3338700 5.1917848 -64.1405708 2.7674 1256.7240 30.0000 -64.1416036 -70.0561096 5.9145059 -64.1401982 2.7674 1249.7438 35.0000 -64.1385923 -69.1437323 5.0051399 -64.1402534 2.7674 1290.8675 40.0000 -64.1423686 -69.0144592 4.8720906 -64.1402192 2.7674 1232.9896 45.0000 -64.1406339 -69.1855739 5.0449401 -64.1401950 2.7674 1248.4546 50.0000 -64.1419380 -69.4228032 5.2808652 -64.1402160 2.7674 1235.7177 55.0000 -75.6518026 -75.6518506 0.0000481 -75.3483774 1.6317 20.3947 60.0000 -75.6559832 -75.6559914 0.0000082 -75.6544171 1.6006 0.0154 65.0000 -75.6561225 -75.6561225 0.0000000 -75.6560946 1.6005 0.0005 70.0000 -75.6561236 -75.6561236 0.0000000 -75.6561233 1.6005 0.0000 70.000000000000000 QUENCHING END FOR TPAR