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_28.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 = 28 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: 28 2800 main_MD> Size of nv and nvoiz: 28 2800 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 = 28 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> -7.7591885219729109E-002 -3.4470153981371050E-002 0.11325448475931056 initial drift of cluster / NP1 for coalescence init> 0.28741429951856229 0.38008086577199945 0.26300768887566278 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.4955502198678557E-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) -1.52546 0.74566 0.44004 force_rgl> df(natom) -2.04055 1.78138 3.28277 preparo> THERMALIZATION PROCESS AT 1071.3559438627653 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -56.963087915411073 5.9938587250531850 -62.956946640464260 6.1666087349979571E-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) -0.04646 3.25180 0.80387 force_rgl> df(natom) 1.97514 0.30094 -0.94790 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -56.9660983 -61.7712199 4.8051216 -56.9630583 2.7803 1404.7021 10.0000 -56.9628534 -62.5469506 5.5840972 -56.9628362 2.7803 1426.4646 15.0000 -56.9640521 -63.0601809 6.0961288 -56.9630190 2.7803 1502.6879 20.0000 -56.9657758 -62.8084848 5.8427091 -56.9629451 2.7803 1473.7679 25.0000 -56.9621817 -62.6183522 5.6561704 -56.9631763 2.7803 1479.4286 30.0000 -56.9620330 -62.2278760 5.2658430 -56.9631656 2.7803 1463.1866 35.0000 -56.9646954 -61.6504762 4.6857809 -56.9627868 2.7803 1420.4588 40.0000 -56.9614307 -62.1336544 5.1722237 -56.9630603 2.7803 1437.6426 45.0000 -56.9636698 -62.1388345 5.1751646 -56.9630665 2.7803 1477.1222 50.0000 -56.9649730 -62.1261000 5.1611271 -56.9628496 2.7803 1426.9948 55.0000 -67.7523343 -67.7526728 0.0003384 -67.4791409 1.6399 20.2742 60.0000 -68.5561195 -68.5623678 0.0062483 -68.1265651 1.5696 4.0765 65.0000 -68.6070458 -68.6070458 0.0000000 -68.5996497 1.5183 0.3100 70.0000 -68.6070459 -68.6070459 0.0000000 -68.6070459 1.5175 0.0000 70.000000000000000 QUENCHING END FOR TPAR