69 lines
4.6 KiB
Plaintext
69 lines
4.6 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_32.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 32 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 32 3200
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main_MD> Size of nv and nvoiz: 32 3200
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 32
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> -3.0075146235780892E-002 -2.4249678242675543E-002 5.5267196128745866E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30431159673119135 0.34025680778220591 0.26946558212033112 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5915147680715734E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.04573 1.45921 -1.47911
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force_rgl> df(natom) -0.45026 0.34283 -3.09792
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preparo> THERMALIZATION PROCESS AT 1122.3862722860715
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -64.583180292757078 5.0262505536533020 -69.609430846410376 6.5325316821998125E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.77186 -1.62809 -1.80219
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force_rgl> df(natom) 2.28253 3.41802 3.34970
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -64.5845074 -70.6478311 6.0633237 -64.5861002 2.9579 1522.4014
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10.0000 -64.5835506 -71.5097930 6.9262424 -64.5859758 2.9579 1519.8667
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15.0000 -64.5864307 -70.5470765 5.9606458 -64.5861474 2.9579 1569.9320
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20.0000 -64.5838994 -71.5375974 6.9536980 -64.5858966 2.9579 1555.7124
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25.0000 -64.5856342 -71.4657374 6.8801033 -64.5858611 2.9579 1508.4964
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30.0000 -64.5853469 -70.3258585 5.7405116 -64.5859060 2.9579 1577.0049
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35.0000 -64.5850388 -70.4874710 5.9024322 -64.5862249 2.9579 1547.7702
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40.0000 -64.5834094 -70.6223034 6.0388940 -64.5860345 2.9579 1518.6377
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45.0000 -64.5834411 -71.3645657 6.7811246 -64.5856252 2.9580 1516.7690
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50.0000 -64.5868173 -72.3235992 7.7367819 -64.5859347 2.9579 1524.2227
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55.0000 -78.1937162 -78.1940070 0.0002908 -77.8097885 1.6460 18.2266
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60.0000 -78.2694561 -78.2694640 0.0000080 -78.2421064 1.6031 0.4287
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65.0000 -78.2695206 -78.2695206 0.0000000 -78.2695111 1.6003 0.0002
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70.0000 -78.2695207 -78.2695207 0.0000000 -78.2695207 1.6003 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -78.269520683163407 2.3928773558496895E-009
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