67 lines
4.4 KiB
Plaintext
67 lines
4.4 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> 3.1063265621603494E-002 -0.16081076284375773 -0.14557494496999077 initial drift of cluster / NP1 for coalescence
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init> 0.34909389886146797 0.33285624898263078 0.31850836977294333 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8750486178812666E-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) 3.19294 0.92778 0.20517
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force_rgl> df(natom) -2.37926 2.87319 -0.71004
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preparo> THERMALIZATION PROCESS AT 305.35982811003367
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -82.444467494477749 1.2492638014267963 -83.693731295904541 3.7609065885838542E-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) 0.31695 0.69485 0.04789
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force_rgl> df(natom) -1.17829 -0.78360 -0.25106
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -82.4435389 -83.4613905 1.0178516 -82.4444467 1.7013 297.7323
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10.0000 -82.4442987 -83.6335847 1.1892860 -82.4444687 1.7013 295.8532
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15.0000 -82.4437119 -83.6168556 1.1731437 -82.4445236 1.7013 301.5477
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20.0000 -82.4445148 -83.7872864 1.3427716 -82.4445190 1.7013 300.7255
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25.0000 -82.4446725 -83.7794460 1.3347735 -82.4444480 1.7013 296.5606
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30.0000 -82.4447690 -83.8908667 1.4460977 -82.4445693 1.7013 297.8824
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35.0000 -82.4449711 -83.9047095 1.4597383 -82.4445045 1.7013 293.9117
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40.0000 -82.4450314 -83.9551764 1.5101450 -82.4444400 1.7013 291.3379
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45.0000 -82.4444807 -83.7416920 1.2972113 -82.4444547 1.7013 291.2207
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50.0000 -82.4442878 -83.5979852 1.1536974 -82.4444910 1.7013 291.3873
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55.0000 -85.0836119 -85.0836119 0.0000001 -85.0454865 1.4535 3.5346
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60.0000 -85.0836124 -85.0836124 0.0000000 -85.0836123 1.4499 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -85.083612368866454 3.1173716534395755E-009
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