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_71.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 = 71 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: 71 7100 main_MD> Size of nv and nvoiz: 71 7100 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 = 71 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> 2.0260592748902968E-002 -1.0154090704947700E-002 5.4456004244491818E-002 initial drift of cluster / NP1 for coalescence init> 0.28349609608203491 0.32030329123027634 0.31735670387250925 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6409233279175871E-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) -3.17451 -0.44764 0.11016 force_rgl> df(natom) -2.41735 1.55870 3.93054 preparo> THERMALIZATION PROCESS AT 1148.6783245228141 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -153.36935072218998 12.583291370723483 -165.95264209291346 6.9332047289038861E-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) 1.05878 -0.42314 0.20523 force_rgl> df(natom) 1.23825 -1.29477 1.65203 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -153.3619965 -164.5345713 11.1725748 -153.3638687 3.2710 1279.6768 10.0000 -153.3611323 -165.7634778 12.4023455 -153.3643347 3.2710 1306.1494 15.0000 -153.3665732 -167.5501743 14.1836011 -153.3642362 3.2710 1301.9280 20.0000 -153.3586412 -163.1931939 9.8345527 -153.3640537 3.2710 1289.2091 25.0000 -153.3697724 -165.6768946 12.3071223 -153.3640142 3.2710 1300.4572 30.0000 -153.3585865 -165.6076724 12.2490859 -153.3638816 3.2710 1274.9042 35.0000 -153.3629682 -164.7392489 11.3762807 -153.3644603 3.2710 1305.6238 40.0000 -153.3664464 -164.8916050 11.5251587 -153.3638846 3.2710 1280.7889 45.0000 -153.3582911 -164.8553217 11.4970307 -153.3638971 3.2710 1291.1038 50.0000 -153.3626105 -164.9650073 11.6023968 -153.3638425 3.2710 1273.4778 55.0000 -180.7667486 -180.8897492 0.1230005 -178.7522854 1.7903 23.2595 60.0000 -181.6376181 -181.6429514 0.0053333 -181.4636757 1.6322 1.3650 65.0000 -182.0538209 -182.0539620 0.0001411 -181.9563039 1.6035 0.7844 70.0000 -182.1165398 -182.1172553 0.0007156 -182.0736096 1.5966 0.1196 75.0000 -182.3081817 -182.3092030 0.0010213 -182.1763008 1.5906 0.4067 80.0000 -182.3155383 -182.3155386 0.0000003 -182.3146320 1.5826 0.0113 85.0000 -182.3155439 -182.3155439 0.0000000 -182.3155429 1.5825 0.0000 85.000000000000000 QUENCHING END FOR TPAR