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_41.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 = 41 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: 41 4100 main_MD> Size of nv and nvoiz: 41 4100 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 = 41 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> -9.0540981642925681E-004 -3.2519877804478022E-002 1.7736953172839780E-002 initial drift of cluster / NP1 for coalescence init> 0.31904085628943946 0.30291090659932823 0.29639075501771539 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.7654351207798372E-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) -0.85495 0.60240 2.41800 force_rgl> df(natom) 7.30782 4.87555 -3.02935 preparo> THERMALIZATION PROCESS AT 1229.5182746573748 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -85.485195527525434 7.7330621318008257 -93.218257659326255 6.4736762955127584E-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) -1.59882 0.62451 1.08890 force_rgl> df(natom) -3.69447 -8.67010 -1.64664 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -85.4835548 -92.1775909 6.6940360 -85.4829048 2.9829 1271.7445 10.0000 -85.4817703 -92.5201926 7.0384223 -85.4832225 2.9829 1301.7716 15.0000 -85.4915967 -93.0696197 7.5780231 -85.4834448 2.9828 1319.2557 20.0000 -85.4802268 -92.7154241 7.2351973 -85.4833713 2.9828 1332.1383 25.0000 -85.4817514 -92.6850991 7.2033476 -85.4833398 2.9828 1328.1556 30.0000 -85.4826997 -93.9138266 8.4311269 -85.4832515 2.9829 1319.4221 35.0000 -85.4859331 -92.7666967 7.2807636 -85.4838165 2.9828 1378.3425 40.0000 -85.4833148 -92.5678909 7.0845762 -85.4833886 2.9828 1314.1654 45.0000 -85.4850725 -93.4717371 7.9866646 -85.4833471 2.9828 1348.4628 50.0000 -85.4839632 -92.9364996 7.4525364 -85.4835333 2.9828 1378.5126 55.0000 -102.9482557 -102.9498069 0.0015512 -101.9121652 1.6011 26.4927 60.0000 -103.0627475 -103.0650812 0.0023337 -103.0027332 1.5094 0.4988 65.0000 -103.0804419 -103.0804419 0.0000000 -103.0791923 1.5030 0.0509 70.0000 -103.0804419 -103.0804419 0.0000000 -103.0804419 1.5029 0.0000 70.000000000000000 QUENCHING END FOR TPAR