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_16.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 = 16 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: 16 1600 main_MD> Size of nv and nvoiz: 16 1600 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 = 16 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> -0.11273599670635548 1.5418427588066663E-002 5.0149228899343257E-003 initial drift of cluster / NP1 for coalescence init> 0.41789805628362547 0.34132905066584646 0.24341205991666728 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5947229105317566E-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) -0.65349 -1.50263 -2.17914 force_rgl> df(natom) -2.74663 -5.81184 13.81162 preparo> THERMALIZATION PROCESS AT 1121.5608447905536 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -32.392345394796457 0.92097297477606022 -33.313318369572521 5.6018358850129469E-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) 0.98040 -0.11930 1.12134 force_rgl> df(natom) 0.42511 1.25103 -0.88575 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -32.3931787 -34.5083487 2.1151699 -32.3935053 2.3319 1012.6476 10.0000 -32.3906688 -34.3972709 2.0066020 -32.3937458 2.3318 1037.6215 15.0000 -32.3949370 -34.6818189 2.2868820 -32.3935617 2.3319 1023.2312 20.0000 -32.3927966 -34.3678722 1.9750755 -32.3937170 2.3318 1062.6411 25.0000 -32.3950369 -34.2147964 1.8197595 -32.3938260 2.3318 1117.0133 30.0000 -32.3923154 -33.3743141 0.9819987 -32.3936396 2.3319 1039.9460 35.0000 -32.3940282 -34.6241222 2.2300940 -32.3935293 2.3319 981.0606 40.0000 -32.3961051 -35.4687495 3.0726444 -32.3935693 2.3319 1029.2866 45.0000 -32.3979896 -35.0864426 2.6884530 -32.3936026 2.3319 1013.9608 50.0000 -32.3984089 -35.0803313 2.6819225 -32.3935846 2.3319 1079.3702 55.0000 -37.7368356 -37.7785193 0.0416837 -37.4730663 1.5319 19.4857 60.0000 -37.9717576 -37.9717585 0.0000009 -37.9528159 1.4563 2.2469 65.0000 -37.9717778 -37.9717778 0.0000000 -37.9717755 1.4534 0.0003 70.0000 -37.9717778 -37.9717778 0.0000000 -37.9717778 1.4534 0.0000 70.000000000000000 QUENCHING END FOR TPAR