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> 3.3700959425696009E-002 -2.3667652610168868E-002 6.7808454515116745E-002 initial drift of cluster / NP1 for coalescence init> 0.30553338855524348 0.31689007409186593 0.29594649738752482 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8781199526471401E-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) 0.02604 0.22360 0.05590 force_rgl> df(natom) -0.73967 1.11753 -0.51115 preparo> THERMALIZATION PROCESS AT 305.22064193081906 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -243.97936989565065 3.4805420115048840 -247.45991190715554 3.6610162794961247E-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) -0.06359 0.22411 0.17535 force_rgl> df(natom) -4.59383 -3.38875 -2.49047 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -243.9786828 -247.2356930 3.2570102 -243.9785404 1.7421 262.8249 10.0000 -243.9782658 -247.0150218 3.0367559 -243.9785669 1.7421 264.0092 15.0000 -243.9778869 -246.9886597 3.0107728 -243.9786206 1.7421 263.7238 20.0000 -243.9790233 -247.4808851 3.5018618 -243.9786206 1.7421 263.8108 25.0000 -243.9777866 -247.0175334 3.0397467 -243.9786438 1.7421 263.6929 30.0000 -243.9790987 -247.2342623 3.2551637 -243.9786863 1.7421 263.9539 35.0000 -243.9775557 -247.2272170 3.2496613 -243.9786313 1.7421 263.0444 40.0000 -243.9785019 -247.1287727 3.1502707 -243.9785040 1.7421 263.4108 45.0000 -243.9795019 -247.2868472 3.3073453 -243.9786430 1.7421 263.5705 50.0000 -243.9793284 -247.1441839 3.1648555 -243.9786930 1.7421 264.2220 55.0000 -250.5965197 -250.5965197 0.0000000 -250.5179178 1.4280 2.9491 60.0000 -250.5965197 -250.5965197 0.0000000 -250.5965197 1.4243 0.0000 60.000000000000000 QUENCHING END FOR TPAR