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_32.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 = 32 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: 32 3200 main_MD> Size of nv and nvoiz: 32 3200 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 = 32 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> 0.12334793215291739 -0.10159881338662302 -0.24644494056047250 initial drift of cluster / NP1 for coalescence init> 0.41519114799407253 0.31686369942169162 0.24759053498874065 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9295848225589101E-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) 0.54616 1.59962 0.28602 force_rgl> df(natom) 1.03309 0.60834 0.46535 preparo> THERMALIZATION PROCESS AT 323.84555934817689 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -77.160615383669892 1.4563773509226079 -78.616992734592500 3.7946242872389651E-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) -0.90056 -0.28298 -0.71078 force_rgl> df(natom) 0.23388 -0.34607 -0.10426 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -77.1599710 -78.3490763 1.1891052 -77.1600595 1.7104 323.1492 10.0000 -77.1596963 -78.5216786 1.3619823 -77.1599354 1.7104 316.4181 15.0000 -77.1604113 -78.6424153 1.4820040 -77.1599391 1.7104 310.6801 20.0000 -77.1596915 -78.3432256 1.1835341 -77.1599106 1.7104 310.5187 25.0000 -77.1603400 -78.6299831 1.4696431 -77.1598741 1.7104 308.2517 30.0000 -77.1599370 -78.4922849 1.3323479 -77.1600345 1.7104 324.0545 35.0000 -77.1602255 -78.4938717 1.3336462 -77.1599411 1.7104 320.0394 40.0000 -77.1603210 -78.6962920 1.5359711 -77.1600452 1.7104 327.9794 45.0000 -77.1603274 -78.4023309 1.2420035 -77.1600660 1.7104 330.7295 50.0000 -77.1599852 -78.4398270 1.2798418 -77.1600895 1.7104 334.9912 55.0000 -79.8732208 -79.8732280 0.0000072 -79.8213923 1.4464 3.7905 60.0000 -79.8732984 -79.8732984 0.0000000 -79.8732892 1.4412 0.0003 65.0000 -79.8732984 -79.8732984 0.0000000 -79.8732984 1.4412 0.0000 65.000000000000000 QUENCHING END FOR TPAR