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_42.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 = 42 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: 42 4200 main_MD> Size of nv and nvoiz: 42 4200 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 = 42 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> 0.17903296843862446 -2.4699821960200417E-003 -0.16201825320632915 initial drift of cluster / NP1 for coalescence init> 0.35329173038885431 0.30981530578299044 0.27617524085933343 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9855264018878724E-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) 1.00011 -0.10162 1.40814 force_rgl> df(natom) 1.76947 -1.41776 1.91114 preparo> THERMALIZATION PROCESS AT 342.58270640181615 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -103.13748514516053 1.6715167017992012 -104.80900184695973 3.7418374054389914E-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) -1.86410 -1.32562 -3.92481 force_rgl> df(natom) 0.09055 -0.03265 -0.98760 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -103.1375545 -104.9081814 1.7706269 -103.1372041 1.7184 308.4777 10.0000 -103.1368574 -104.8377528 1.7008955 -103.1372075 1.7184 309.6862 15.0000 -103.1371851 -104.9540814 1.8168962 -103.1371995 1.7184 311.1398 20.0000 -103.1373500 -104.9165707 1.7792208 -103.1372039 1.7184 309.7125 25.0000 -103.1367085 -104.7963791 1.6596706 -103.1372077 1.7184 307.7751 30.0000 -103.1373550 -105.0221078 1.8847527 -103.1371789 1.7184 310.3432 35.0000 -103.1368670 -104.8565738 1.7197068 -103.1371884 1.7184 306.1894 40.0000 -103.1372234 -104.8882611 1.7510376 -103.1372178 1.7184 309.5842 45.0000 -103.1372159 -104.8318290 1.6946131 -103.1372315 1.7184 312.7646 50.0000 -103.1369314 -104.6020526 1.4651212 -103.1372289 1.7184 308.0407 55.0000 -106.3948315 -106.3948830 0.0000515 -106.2542155 1.4604 3.7066 60.0000 -106.3956849 -106.3956906 0.0000057 -106.3954311 1.4487 0.0023 65.0000 -106.3970408 -106.3971173 0.0000765 -106.3961140 1.4487 0.0045 70.0000 -106.4035787 -106.4036032 0.0000245 -106.4006005 1.4483 0.0195 75.0000 -106.4037646 -106.4037646 0.0000000 -106.4037411 1.4480 0.0005 80.0000 -106.4037647 -106.4037647 0.0000000 -106.4037647 1.4480 0.0000 80.000000000000000 QUENCHING END FOR TPAR