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_50.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 = 50 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: 50 5000 main_MD> Size of nv and nvoiz: 50 5000 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 = 50 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> -2.1006761997911950E-002 -0.11994459581494170 -0.11631195371531219 initial drift of cluster / NP1 for coalescence init> 0.37928900148402434 0.36348476188716711 0.31775649621647561 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9355495503022896E-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) 0.45629 -0.21385 4.71294 force_rgl> df(natom) -1.05429 -0.57805 3.07563 preparo> THERMALIZATION PROCESS AT 326.40325943740879 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -123.14433834569158 2.7259748950430791 -125.87031324073466 3.8670463714803515E-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) -3.12408 -1.99433 -1.00517 force_rgl> df(natom) 1.47107 3.08051 2.14674 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -123.1439995 -125.5819191 2.4379195 -123.1437789 1.7946 372.7500 10.0000 -123.1454740 -125.9923402 2.8468661 -123.1437389 1.7946 363.6745 15.0000 -123.1441436 -125.5347221 2.3905785 -123.1438530 1.7946 373.6676 20.0000 -123.1430866 -125.2919024 2.1488158 -123.1437766 1.7946 364.6829 25.0000 -123.1439009 -125.3094855 2.1655846 -123.1437879 1.7946 353.5407 30.0000 -123.1431150 -125.3325907 2.1894758 -123.1438424 1.7946 361.5298 35.0000 -123.1435330 -125.5792650 2.4357320 -123.1436334 1.7946 351.5350 40.0000 -123.1440289 -125.4501590 2.3061302 -123.1436679 1.7946 350.5358 45.0000 -123.1431203 -125.3999638 2.2568435 -123.1438103 1.7946 367.9781 50.0000 -123.1437754 -125.3099006 2.1661252 -123.1437015 1.7946 357.7054 55.0000 -127.8458079 -127.8459560 0.0001480 -127.7609906 1.4544 4.4074 60.0000 -127.8599491 -127.8601656 0.0002165 -127.8528268 1.4476 0.0373 65.0000 -127.8624805 -127.8624807 0.0000002 -127.8620513 1.4469 0.0060 70.0000 -127.8624830 -127.8624830 0.0000000 -127.8624827 1.4469 0.0000 70.000000000000000 QUENCHING END FOR TPAR