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_76.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 = 76 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: 76 7600 main_MD> Size of nv and nvoiz: 76 7600 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 = 76 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> 7.2193586033341639E-002 -4.5165776999428954E-002 -0.13627460048970919 initial drift of cluster / NP1 for coalescence init> 0.34526964141931965 0.35666385385409255 0.30776163011616364 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8688908061180978E-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) 0.65932 0.57923 1.15603 force_rgl> df(natom) 1.30821 -1.30647 3.09321 preparo> THERMALIZATION PROCESS AT 303.46631034843062 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -193.55675310940029 2.4169680906375057 -195.97372120003780 3.6173724448031750E-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) 2.61583 1.76954 1.34362 force_rgl> df(natom) -0.56449 -0.28924 -1.14681 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -193.5557281 -195.9154594 2.3597313 -193.5562518 1.7079 257.1927 10.0000 -193.5555462 -196.2025812 2.6470350 -193.5562273 1.7079 258.4513 15.0000 -193.5560243 -195.9335292 2.3775049 -193.5562970 1.7079 259.0585 20.0000 -193.5568100 -196.3493591 2.7925491 -193.5562174 1.7079 258.5336 25.0000 -193.5560506 -196.1876604 2.6316098 -193.5562557 1.7079 258.0347 30.0000 -193.5565751 -196.3432046 2.7866294 -193.5562848 1.7079 259.0814 35.0000 -193.5565986 -196.1053865 2.5487879 -193.5562782 1.7079 258.6829 40.0000 -193.5561779 -196.0268860 2.4707080 -193.5562820 1.7079 258.8602 45.0000 -193.5577872 -196.4906540 2.9328669 -193.5563208 1.7079 259.6998 50.0000 -193.5557589 -195.8403728 2.2846139 -193.5562061 1.7079 257.9812 55.0000 -198.7495635 -198.7495635 0.0000000 -198.6877284 1.4219 2.9260 60.0000 -198.7495635 -198.7495635 0.0000000 -198.7495635 1.4185 0.0000 60.000000000000000 QUENCHING END FOR TPAR