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_99.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 = 99 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: 99 9900 main_MD> Size of nv and nvoiz: 99 9900 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 = 99 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> 2.8336640832198702E-002 -9.5947231892178405E-003 4.4503056426465348E-002 initial drift of cluster / NP1 for coalescence init> 0.29986069089291889 0.31565503360469427 0.29846070301647498 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8596158565290337E-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) -0.01305 -1.69796 -0.63851 force_rgl> df(natom) -0.60895 3.40497 -1.60768 preparo> THERMALIZATION PROCESS AT 298.63281253550400 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -253.87528628193903 4.1853146285122556 -258.06060091045129 3.7381504303609557E-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) -0.11855 0.07903 -0.28957 force_rgl> df(natom) -2.30506 -1.91820 -2.54111 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -253.8737801 -257.7743199 3.9005398 -253.8739500 1.7839 297.9953 10.0000 -253.8740319 -257.5709869 3.6969550 -253.8738158 1.7839 297.8591 15.0000 -253.8741334 -257.7261085 3.8519751 -253.8739543 1.7839 299.0375 20.0000 -253.8741264 -257.7598346 3.8857082 -253.8740979 1.7839 299.6703 25.0000 -253.8733376 -257.8187144 3.9453768 -253.8739564 1.7839 298.1041 30.0000 -253.8731861 -257.5399298 3.6667437 -253.8738988 1.7839 298.1453 35.0000 -253.8739566 -257.5927007 3.7187440 -253.8739114 1.7839 298.0079 40.0000 -253.8738429 -257.7251256 3.8512827 -253.8739322 1.7839 298.0647 45.0000 -253.8735563 -257.5719609 3.6984046 -253.8739740 1.7839 299.0651 50.0000 -253.8743110 -257.4341756 3.5598646 -253.8740479 1.7839 298.5414 55.0000 -261.7244811 -261.7244811 0.0000000 -261.6396092 1.4210 3.2767 60.0000 -261.7244811 -261.7244811 0.0000000 -261.7244811 1.4170 0.0000 60.000000000000000 QUENCHING END FOR TPAR