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_78.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 = 78 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: 78 7800 main_MD> Size of nv and nvoiz: 78 7800 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 = 78 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> 8.8840750933601109E-002 -4.8715695147059167E-002 -0.13167601115126032 initial drift of cluster / NP1 for coalescence init> 0.34711447469439344 0.35946826342273502 0.30839033194826526 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8346534378327240E-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) 1.82962 -1.07941 0.60271 force_rgl> df(natom) 0.46146 1.07512 0.16024 preparo> THERMALIZATION PROCESS AT 292.48049420691871 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -197.44561245147014 3.2930398587441196 -200.73865231021426 3.7804991639470891E-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) 0.89109 0.50059 0.28902 force_rgl> df(natom) -0.87877 -2.91914 -3.05712 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -197.4442046 -200.7234279 3.2792234 -197.4452918 1.7887 342.0143 10.0000 -197.4468697 -201.4401994 3.9933297 -197.4452120 1.7888 342.2990 15.0000 -197.4452859 -201.0398659 3.5945800 -197.4452659 1.7888 342.6122 20.0000 -197.4460180 -201.0972530 3.6512350 -197.4452370 1.7888 342.8449 25.0000 -197.4440859 -200.7055833 3.2614974 -197.4453228 1.7887 342.2338 30.0000 -197.4451904 -200.8999274 3.4547370 -197.4451560 1.7888 340.6259 35.0000 -197.4451107 -200.8440986 3.3989879 -197.4452043 1.7888 340.4867 40.0000 -197.4451925 -201.0266629 3.5814704 -197.4452522 1.7888 342.3539 45.0000 -197.4455842 -201.0279453 3.5823611 -197.4451861 1.7888 342.4420 50.0000 -197.4434672 -200.5135305 3.0700633 -197.4453870 1.7887 343.8278 55.0000 -204.6168940 -204.6168940 0.0000000 -204.5266032 1.4009 4.2692 60.0000 -204.6168940 -204.6168940 0.0000000 -204.6168940 1.3959 0.0000 60.000000000000000 QUENCHING END FOR TPAR