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_31.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 = 31 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: 31 3100
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main_MD> Size of nv and nvoiz: 31 3100
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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 = 31
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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> -6.0590320555278028E-002 -3.5199944568482980E-002 8.1746636576367201E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28433047221157481 0.34739576719630089 0.25572087572783297 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5234690818193113E-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) -8.72209 -2.56657 3.37200
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force_rgl> df(natom) -4.61576 -3.34722 1.56572
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preparo> THERMALIZATION PROCESS AT 1076.1325050771875
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -64.144426416151731 6.5337776167275186 -70.678204032879250 6.0690083163401508E-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) 5.25462 2.52601 0.13765
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force_rgl> df(natom) -2.43217 -1.66843 -3.41277
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -64.1437599 -70.3548210 6.2110611 -64.1402859 2.7674 1280.1647
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10.0000 -64.1393325 -69.2148427 5.0755102 -64.1402495 2.7674 1262.1928
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15.0000 -64.1370896 -68.7444326 4.6073430 -64.1403210 2.7674 1275.3258
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20.0000 -64.1390877 -69.3361547 5.1970670 -64.1402871 2.7674 1244.5095
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25.0000 -64.1420852 -69.3338700 5.1917848 -64.1405708 2.7674 1256.7240
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30.0000 -64.1416036 -70.0561096 5.9145059 -64.1401982 2.7674 1249.7438
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35.0000 -64.1385923 -69.1437323 5.0051399 -64.1402534 2.7674 1290.8675
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40.0000 -64.1423686 -69.0144592 4.8720906 -64.1402192 2.7674 1232.9896
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45.0000 -64.1406339 -69.1855739 5.0449401 -64.1401950 2.7674 1248.4546
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50.0000 -64.1419380 -69.4228032 5.2808652 -64.1402160 2.7674 1235.7177
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55.0000 -75.6518026 -75.6518506 0.0000481 -75.3483774 1.6317 20.3947
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60.0000 -75.6559832 -75.6559914 0.0000082 -75.6544171 1.6006 0.0154
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65.0000 -75.6561225 -75.6561225 0.0000000 -75.6560946 1.6005 0.0005
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70.0000 -75.6561236 -75.6561236 0.0000000 -75.6561233 1.6005 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -75.656123550087969 8.2400128854849444E-008
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