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_95.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 = 95 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: 95 9500 main_MD> Size of nv and nvoiz: 95 9500 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 = 95 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> 9.1981276055682543E-002 -2.9766434672230887E-002 -0.10311779168841498 initial drift of cluster / NP1 for coalescence init> 0.33746677273957054 0.34816321951314705 0.33826714817459969 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7997648815081685E-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) -1.69630 -0.54618 -0.62491 force_rgl> df(natom) 1.22223 -0.34472 1.72456 preparo> THERMALIZATION PROCESS AT 281.50815792281333 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -243.30817995904908 3.7471656188446127 -247.05534557789369 3.7263647312892577E-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) -0.12559 1.15760 1.62877 force_rgl> df(natom) -0.36674 -3.29218 -1.56478 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -243.3100475 -247.4618705 4.1518230 -243.3080157 1.7743 303.5992 10.0000 -243.3062869 -246.8111891 3.5049022 -243.3079760 1.7743 302.6207 15.0000 -243.3068790 -246.7127509 3.4058719 -243.3080735 1.7743 304.1747 20.0000 -243.3095173 -247.2757305 3.9662132 -243.3080635 1.7743 303.4143 25.0000 -243.3070697 -247.0940769 3.7870072 -243.3079406 1.7743 302.0799 30.0000 -243.3088440 -247.1167322 3.8078882 -243.3078776 1.7744 303.0850 35.0000 -243.3084048 -247.2071460 3.8987412 -243.3079097 1.7743 302.6235 40.0000 -243.3080521 -247.0205993 3.7125471 -243.3079208 1.7743 301.8884 45.0000 -243.3080961 -246.9171732 3.6090771 -243.3079441 1.7743 303.3300 50.0000 -243.3089747 -247.2481992 3.9392246 -243.3080073 1.7743 302.5276 55.0000 -250.8233139 -250.8233140 0.0000000 -250.7502350 1.4169 2.9647 60.0000 -250.8233140 -250.8233140 0.0000000 -250.8233140 1.4134 0.0000 60.000000000000000 QUENCHING END FOR TPAR