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_46.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 = 46 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: 46 4600 main_MD> Size of nv and nvoiz: 46 4600 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 = 46 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> -2.9267553880917528E-002 -2.2925179248165350E-002 -1.5898506665771257E-002 initial drift of cluster / NP1 for coalescence init> 0.30828158695641272 0.31232850819844438 0.30171482167679370 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6630184273839439E-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) 2.07789 1.39557 2.50656 force_rgl> df(natom) -2.18102 0.41791 2.66723 preparo> THERMALIZATION PROCESS AT 1165.7626816006139 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -99.079724109260368 6.3929803170386199 -105.47270442629899 6.1873570149018151E-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) -0.63928 -3.53041 -0.25915 force_rgl> df(natom) 0.70301 -0.25666 1.71408 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -99.0820541 -105.7564859 6.6744317 -99.0827441 2.8522 1162.4226 10.0000 -99.0833133 -106.7323802 7.6490670 -99.0830025 2.8522 1209.2033 15.0000 -99.0805286 -105.7496102 6.6690816 -99.0830333 2.8522 1176.5366 20.0000 -99.0815380 -106.5041806 7.4226426 -99.0827429 2.8522 1171.7809 25.0000 -99.0849026 -104.9174358 5.8325332 -99.0830193 2.8522 1173.2225 30.0000 -99.0844557 -105.7796226 6.6951669 -99.0829463 2.8522 1168.0504 35.0000 -99.0814792 -105.8208601 6.7393809 -99.0827867 2.8522 1158.9761 40.0000 -99.0833682 -107.1722300 8.0888618 -99.0829948 2.8522 1184.4836 45.0000 -99.0808579 -105.6555550 6.5746971 -99.0827900 2.8522 1174.2390 50.0000 -99.0848525 -106.6922552 7.6074027 -99.0829449 2.8522 1168.9307 55.0000 -114.5728662 -114.5852269 0.0123607 -114.1068986 1.6819 16.8909 60.0000 -115.6289688 -115.6292102 0.0002414 -115.1020936 1.6044 3.2435 65.0000 -115.6314896 -115.6314898 0.0000002 -115.6310063 1.5632 0.0057 70.0000 -115.6314923 -115.6314923 0.0000000 -115.6314920 1.5632 0.0000 70.000000000000000 QUENCHING END FOR TPAR