70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_34.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 = 34 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: 34 3400
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main_MD> Size of nv and nvoiz: 34 3400
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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 = 34
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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> -3.8682634987154491E-002 -2.0107581895197183E-002 2.4796677051977203E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30579982247184850 0.32076016649259592 0.26871608419722987 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.8065387231511444E-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) -0.99833 -2.02799 -0.97463
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force_rgl> df(natom) 5.51064 -1.48373 -0.79493
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preparo> THERMALIZATION PROCESS AT 1259.6621196718816
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -67.906256529671168 7.4902384826886657 -75.396495012359836 6.7800455169632476E-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) 2.78647 -0.27769 0.95872
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force_rgl> df(natom) -4.71906 3.07380 -1.44397
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -67.9082863 -74.1958594 6.2875731 -67.9052688 3.0867 1500.2528
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10.0000 -67.9022831 -73.0620174 5.1597344 -67.9053602 3.0866 1532.4649
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15.0000 -67.9062588 -75.4527229 7.5464641 -67.9056116 3.0866 1516.8805
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20.0000 -67.9064936 -74.7593604 6.8528667 -67.9055594 3.0866 1563.1645
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25.0000 -67.9125836 -76.2837218 8.3711382 -67.9053806 3.0866 1572.5976
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30.0000 -67.9022957 -73.5245515 5.6222558 -67.9055440 3.0866 1575.4857
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35.0000 -67.9050656 -74.7846152 6.8795496 -67.9056568 3.0866 1563.9616
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40.0000 -67.9167899 -75.7436415 7.8268516 -67.9053245 3.0867 1495.4566
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45.0000 -67.9087115 -75.1965396 7.2878281 -67.9053769 3.0866 1555.9964
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50.0000 -67.9051949 -74.4557209 6.5505260 -67.9053915 3.0866 1524.2136
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55.0000 -83.8677836 -83.8702339 0.0024503 -83.0199899 1.6465 29.3904
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60.0000 -84.1451989 -84.1465266 0.0013277 -83.9514208 1.5577 1.2761
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65.0000 -84.1637693 -84.1637701 0.0000008 -84.1610094 1.5378 0.0620
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70.0000 -84.1637806 -84.1637806 0.0000000 -84.1637790 1.5375 0.0000
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75.0000 -84.1637806 -84.1637806 0.0000000 -84.1637806 1.5375 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -84.163780577640509 2.3347395376490252E-010
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