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> 1.6064530188580457E-002 -1.6994396653854830E-002 7.0828706567645200E-002 initial drift of cluster / NP1 for coalescence init> 0.28526495287234938 0.31643194744616632 0.29951867681208244 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8315092136919719E-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) -0.29207 0.26415 1.57676 force_rgl> df(natom) 0.32330 -0.69607 0.35141 preparo> THERMALIZATION PROCESS AT 288.96793833118744 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -226.69902259706078 3.5431767446581905 -230.24219934171896 3.7826702941286852E-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) 0.63650 -0.55113 0.45822 force_rgl> df(natom) -0.76576 -0.12301 -0.24146 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -226.6979803 -230.2231942 3.5252139 -226.6987007 1.7985 310.0243 10.0000 -226.7000109 -230.7059239 4.0059129 -226.6988452 1.7985 310.5694 15.0000 -226.6980875 -230.2312031 3.5331155 -226.6988601 1.7985 311.2726 20.0000 -226.6994162 -230.3247635 3.6253473 -226.6989614 1.7985 311.4250 25.0000 -226.6987666 -230.2879342 3.5891676 -226.6989326 1.7985 311.2121 30.0000 -226.6992899 -230.4586402 3.7593503 -226.6989026 1.7985 311.0842 35.0000 -226.6982032 -230.0150456 3.3168424 -226.6987539 1.7985 310.4712 40.0000 -226.6988284 -230.2388833 3.5400550 -226.6988185 1.7985 310.4786 45.0000 -226.6991204 -230.4440662 3.7449458 -226.6987339 1.7985 308.9690 50.0000 -226.6985049 -230.2182365 3.5197316 -226.6990073 1.7985 310.6122 55.0000 -234.0573757 -234.0573757 0.0000000 -233.9789881 1.4333 3.2589 60.0000 -234.0573757 -234.0573757 0.0000000 -234.0573757 1.4294 0.0000 60.000000000000000 QUENCHING END FOR TPAR