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_86.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 = 86 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: 86 8600 main_MD> Size of nv and nvoiz: 86 8600 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 = 86 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> 0.14074696813773144 5.8984357818776006E-002 -7.7168586876148693E-002 initial drift of cluster / NP1 for coalescence init> 0.33031152664143892 0.34029933432017073 0.29171746112298030 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9444623352006430E-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) -2.68271 -0.67097 1.00707 force_rgl> df(natom) -0.37615 0.55082 -1.11830 preparo> THERMALIZATION PROCESS AT 328.08267695366811 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -219.54750603291356 3.2733579725932223 -222.82086400550679 3.7028644571003480E-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) -1.51286 -0.33357 -0.01430 force_rgl> df(natom) 3.41278 4.09523 3.49040 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -219.5470409 -222.8817935 3.3347526 -219.5475767 1.7529 296.1980 10.0000 -219.5474980 -222.9241964 3.3766983 -219.5476391 1.7529 296.6319 15.0000 -219.5460684 -222.4985688 2.9525004 -219.5475847 1.7529 295.8649 20.0000 -219.5497245 -223.3936792 3.8439547 -219.5476193 1.7529 295.7872 25.0000 -219.5472650 -222.9413626 3.3940976 -219.5476501 1.7529 296.9450 30.0000 -219.5485655 -222.8510222 3.3024568 -219.5476173 1.7529 296.4011 35.0000 -219.5468552 -222.6172733 3.0704181 -219.5475831 1.7529 297.3407 40.0000 -219.5469945 -222.9983774 3.4513829 -219.5476267 1.7529 296.2230 45.0000 -219.5472046 -222.9080548 3.3608502 -219.5476469 1.7529 296.5838 50.0000 -219.5472838 -222.9418152 3.3945314 -219.5476586 1.7529 296.6808 55.0000 -226.2119759 -226.2119759 0.0000000 -226.1411795 1.4145 3.0205 60.0000 -226.2119759 -226.2119759 0.0000000 -226.2119759 1.4108 0.0000 60.000000000000000 QUENCHING END FOR TPAR