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_73.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 = 73 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: 73 7300 main_MD> Size of nv and nvoiz: 73 7300 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 = 73 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> 2.0267181064193427E-002 1.5300750691562164E-003 5.9673131538650108E-002 initial drift of cluster / NP1 for coalescence init> 0.28036508027035018 0.32398965080012965 0.31455415949450649 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6361711962496946E-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) -4.27706 1.15467 1.33952 force_rgl> df(natom) 2.03810 -1.38068 -0.43662 preparo> THERMALIZATION PROCESS AT 1144.1597218008856 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -160.52586185104568 11.783905263245449 -172.30976711429113 6.6475113967938545E-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) -0.18048 -3.74435 -4.97691 force_rgl> df(natom) 1.28860 1.37992 1.84806 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -160.4985074 -170.6109935 10.1124861 -160.5108601 3.1396 1192.6265 10.0000 -160.5033280 -170.4157501 9.9124222 -160.5111597 3.1396 1203.0683 15.0000 -160.5064018 -170.5899815 10.0835797 -160.5108135 3.1396 1186.5515 20.0000 -160.5050569 -169.8475907 9.3425337 -160.5112112 3.1396 1230.9700 25.0000 -160.5094199 -172.1347176 11.6252977 -160.5108970 3.1396 1206.0031 30.0000 -160.5090277 -171.3111504 10.8021227 -160.5112424 3.1396 1219.3826 35.0000 -160.5001439 -169.4326484 8.9325045 -160.5108967 3.1396 1182.7441 40.0000 -160.5124779 -171.3226492 10.8101713 -160.5109204 3.1396 1199.4333 45.0000 -160.5127409 -171.5603638 11.0476229 -160.5106781 3.1396 1174.7785 50.0000 -160.5166353 -171.9301647 11.4135294 -160.5110014 3.1396 1212.6384 55.0000 -187.0327699 -187.0823419 0.0495720 -185.3290995 1.7187 23.1532 60.0000 -187.8646471 -187.8647413 0.0000942 -187.7030232 1.5828 1.6982 65.0000 -187.8663254 -187.8663305 0.0000051 -187.8658607 1.5735 0.0027 70.0000 -187.8666553 -187.8666609 0.0000056 -187.8664999 1.5735 0.0006 75.0000 -187.8675183 -187.8675459 0.0000276 -187.8669242 1.5734 0.0017 80.0000 -187.9729415 -187.9734769 0.0005354 -187.8936328 1.5719 0.2417 85.0000 -187.9857136 -187.9857467 0.0000331 -187.9817606 1.5669 0.0201 90.0000 -187.9872052 -187.9872342 0.0000290 -187.9864813 1.5666 0.0026 95.0000 -188.0143907 -188.0146188 0.0002281 -187.9981398 1.5659 0.0579 100.0000 -188.4966180 -188.5059459 0.0093280 -188.2027555 1.5542 1.0743 105.0000 -188.6737028 -188.6740834 0.0003806 -188.6111739 1.5308 0.3019 110.0000 -188.6763666 -188.6763667 0.0000001 -188.6761377 1.5271 0.0039 115.0000 -188.6763674 -188.6763674 0.0000000 -188.6763673 1.5271 0.0000 115.00000000000000 QUENCHING END FOR TPAR