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_43.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 = 43 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: 43 4300 main_MD> Size of nv and nvoiz: 43 4300 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 = 43 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> -1.9626743549797453E-002 -5.3128872328592536E-002 1.5651417021246228E-002 initial drift of cluster / NP1 for coalescence init> 0.31140750658655109 0.29925236640290376 0.30609779193657966 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5689770256610428E-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) 3.75493 3.28307 3.18443 force_rgl> df(natom) -1.90257 -3.27495 3.19068 preparo> THERMALIZATION PROCESS AT 1105.8221214805972 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -94.761574752702572 6.1816850288802971 -100.94325978158287 5.6887535960309442E-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) -3.21025 -0.65489 -1.19003 force_rgl> df(natom) 1.64982 0.72457 0.59741 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -94.7622981 -100.3285351 5.5662370 -94.7633601 2.6142 997.2162 10.0000 -94.7644380 -100.5577417 5.7933038 -94.7634473 2.6142 970.7004 15.0000 -94.7605715 -99.8929245 5.1323530 -94.7634282 2.6142 1009.0656 20.0000 -94.7612998 -99.8244628 5.0631630 -94.7632288 2.6142 977.7705 25.0000 -94.7660610 -101.1524358 6.3863748 -94.7631439 2.6143 999.2683 30.0000 -94.7640381 -100.6175200 5.8534819 -94.7637324 2.6142 1014.3925 35.0000 -94.7616091 -99.7822607 5.0206516 -94.7633902 2.6142 982.9916 40.0000 -94.7613479 -100.3400309 5.5786830 -94.7635344 2.6142 1001.1705 45.0000 -94.7637968 -100.4132091 5.6494123 -94.7640127 2.6142 1059.1210 50.0000 -94.7607176 -99.9069889 5.1462712 -94.7633742 2.6142 985.4397 55.0000 -107.1284054 -107.1285545 0.0001490 -106.7448531 1.6381 16.0296 60.0000 -107.2271943 -107.2286522 0.0014579 -107.1537806 1.6047 0.4051 65.0000 -108.0630714 -108.0640468 0.0009754 -107.7443423 1.5566 3.1107 70.0000 -108.0728437 -108.0728488 0.0000051 -108.0711280 1.5300 0.0267 75.0000 -108.0729451 -108.0729452 0.0000001 -108.0729231 1.5299 0.0003 80.0000 -108.0729470 -108.0729470 0.0000000 -108.0729466 1.5298 0.0000 80.000000000000000 QUENCHING END FOR TPAR