76 lines
5.3 KiB
Plaintext
76 lines
5.3 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_91.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 = 91 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: 91 9100
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main_MD> Size of nv and nvoiz: 91 9100
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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 = 91
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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> 3.6369926650143256E-002 -1.7667301062908463E-002 6.0538955166523453E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29738026830326370 0.31422861030762100 0.29838675440453616 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6708773045307000E-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) 2.30739 1.15790 -3.68335
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force_rgl> df(natom) -1.04688 -13.82430 -1.03676
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preparo> THERMALIZATION PROCESS AT 1166.4114935355499
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -203.40408500127657 12.670983907649152 -216.07506890892572 6.7569803170593841E-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) -4.99056 -2.08289 -0.40935
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force_rgl> df(natom) -5.12292 -0.73719 -2.16804
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -203.4017260 -215.6846871 12.2829610 -203.4070653 3.2149 1146.2147
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10.0000 -203.4092565 -218.3867548 14.9774983 -203.4069738 3.2149 1148.9639
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15.0000 -203.4112020 -217.3659309 13.9547290 -203.4072083 3.2149 1148.7491
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20.0000 -203.4099297 -217.3337018 13.9237721 -203.4067388 3.2150 1143.0318
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25.0000 -203.4014529 -216.5353344 13.1338815 -203.4071508 3.2149 1161.1787
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30.0000 -203.4015932 -215.8907675 12.4891742 -203.4061338 3.2150 1123.3425
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35.0000 -203.4076202 -217.3911181 13.9834979 -203.4062118 3.2150 1098.7339
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40.0000 -203.4083412 -216.9365226 13.5281813 -203.4069638 3.2149 1167.1429
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45.0000 -203.4030494 -215.7388898 12.3358404 -203.4070779 3.2149 1171.9517
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50.0000 -203.4092285 -217.4018527 13.9926242 -203.4069164 3.2149 1160.5290
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55.0000 -235.6706987 -235.6836474 0.0129487 -233.8278378 1.7113 22.0187
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60.0000 -235.9178279 -235.9195824 0.0017545 -235.8018349 1.6137 0.3894
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65.0000 -236.0416579 -236.0417797 0.0001218 -235.9986208 1.6040 0.1809
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70.0000 -236.0464348 -236.0464720 0.0000371 -236.0447438 1.6017 0.0064
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75.0000 -236.0483122 -236.0483614 0.0000492 -236.0473387 1.6016 0.0028
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80.0000 -236.0551260 -236.0553927 0.0002667 -236.0509569 1.6014 0.0103
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85.0000 -236.0946437 -236.0956504 0.0010067 -236.0671866 1.6006 0.0611
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90.0000 -236.7460393 -236.7615287 0.0154894 -236.3967649 1.5843 1.2047
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95.0000 -237.0525030 -237.0525757 0.0000727 -236.9748390 1.5558 0.4580
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100.0000 -237.0532833 -237.0532834 0.0000001 -237.0531717 1.5519 0.0009
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105.0000 -237.0532847 -237.0532847 0.0000000 -237.0532845 1.5519 0.0000
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105.00000000000000 QUENCHING END FOR TPAR<TMIN -237.05328469790882 2.2698059312754629E-008
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