68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_70.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 = 70 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: 70 7000
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main_MD> Size of nv and nvoiz: 70 7000
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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 = 70
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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> 0.15267288993417175 6.1291401458191584E-002 -6.5218844253153108E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32576801552281576 0.32949475105095555 0.26717141460436167 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9562828838042127E-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) 1.97283 -1.56363 0.65985
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force_rgl> df(natom) 0.82284 -1.11681 -1.65082
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preparo> THERMALIZATION PROCESS AT 332.13817773905453
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -177.04153757691745 2.3477109341773077 -179.38924851109476 3.6855784004224116E-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) 1.09044 0.25589 0.47393
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force_rgl> df(natom) -0.65511 -0.75506 0.06475
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -177.0424068 -179.7411203 2.6987135 -177.0419306 1.7344 277.2777
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10.0000 -177.0412201 -179.2431769 2.2019569 -177.0418736 1.7344 269.4275
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15.0000 -177.0427698 -179.6204254 2.5776556 -177.0419286 1.7344 275.5621
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20.0000 -177.0416579 -179.4980137 2.4563558 -177.0419716 1.7344 280.2873
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25.0000 -177.0419897 -179.4778682 2.4358785 -177.0420750 1.7344 280.2222
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30.0000 -177.0407505 -179.3730694 2.3323189 -177.0420171 1.7344 279.0864
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35.0000 -177.0413654 -179.4670619 2.4256965 -177.0420092 1.7344 276.6176
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40.0000 -177.0421568 -179.5584262 2.5162694 -177.0419525 1.7344 278.5396
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45.0000 -177.0428278 -179.6557414 2.6129136 -177.0419937 1.7344 280.1735
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50.0000 -177.0415935 -179.2634441 2.2218506 -177.0419906 1.7344 278.7743
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55.0000 -182.2769639 -182.2770953 0.0001314 -182.1890752 1.4313 3.3163
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60.0000 -182.2778678 -182.2778678 0.0000000 -182.2777903 1.4261 0.0013
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65.0000 -182.2778678 -182.2778678 0.0000000 -182.2778678 1.4261 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -182.27786783620132 2.6973907038766159E-013
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