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_89.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 = 89 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: 89 8900 main_MD> Size of nv and nvoiz: 89 8900 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 = 89 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> 0.14112485352192661 7.4944414306999455E-002 -5.4181612287949196E-002 initial drift of cluster / NP1 for coalescence init> 0.31993119457870400 0.33954429972347261 0.29992194706084008 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8093466611041273E-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) -1.92161 -1.14898 0.77956 force_rgl> df(natom) -0.32956 -2.26154 -0.92246 preparo> THERMALIZATION PROCESS AT 283.58068709884259 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -227.61833139611625 3.1916267461726542 -230.80995814228891 3.6903090299107716E-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) 1.26216 -0.94034 -0.69475 force_rgl> df(natom) -0.82370 -2.93048 -2.97105 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -227.6201330 -230.8750888 3.2549558 -227.6204216 1.7523 283.9158 10.0000 -227.6201039 -230.7330130 3.1129091 -227.6204803 1.7523 283.6021 15.0000 -227.6202149 -230.8309950 3.2107801 -227.6204652 1.7523 282.9107 20.0000 -227.6192820 -230.5759364 2.9566544 -227.6203704 1.7523 282.8354 25.0000 -227.6194029 -230.6340190 3.0146161 -227.6205141 1.7523 283.3102 30.0000 -227.6209243 -231.0234150 3.4024907 -227.6204462 1.7523 283.6523 35.0000 -227.6201440 -230.9296683 3.3095243 -227.6204666 1.7523 282.8560 40.0000 -227.6204658 -231.0573889 3.4369231 -227.6205021 1.7523 284.5192 45.0000 -227.6204184 -230.8769291 3.2565106 -227.6204398 1.7523 282.6495 50.0000 -227.6211396 -231.0713052 3.4501656 -227.6204458 1.7523 283.3288 55.0000 -234.2698060 -234.2698060 0.0000000 -234.1942599 1.4225 2.9378 60.0000 -234.2698060 -234.2698060 0.0000000 -234.2698060 1.4187 0.0000 60.000000000000000 QUENCHING END FOR TPAR