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_47.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 = 47 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: 47 4700
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main_MD> Size of nv and nvoiz: 47 4700
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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 = 47
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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> -3.3266987676156039E-002 -8.3417873271816566E-003 -7.7732469707746743E-003 initial drift of cluster / NP1 for coalescence
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init> 0.30245819590660716 0.31546628550633338 0.29833227026091030 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7037024940305844E-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) 3.91124 1.18939 -0.38146
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force_rgl> df(natom) 0.91147 0.09831 -4.62346
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preparo> THERMALIZATION PROCESS AT 1187.3396500094038
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -101.10672435446463 7.7780695181390449 -108.88479387260368 6.2441933770443991E-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) -2.42757 -2.74648 -3.54501
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force_rgl> df(natom) 0.27538 0.87997 -0.16705
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -101.1062492 -108.5589357 7.4526865 -101.1056360 2.8828 1175.6297
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10.0000 -101.1066600 -110.0530313 8.9463713 -101.1054970 2.8828 1180.3350
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15.0000 -101.0976244 -106.5496031 5.4519787 -101.1055854 2.8828 1164.4892
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20.0000 -101.1078169 -108.5627389 7.4549220 -101.1055684 2.8828 1157.3787
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25.0000 -101.1009937 -107.9966583 6.8956646 -101.1055041 2.8828 1193.1861
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30.0000 -101.1096878 -108.9795472 7.8698593 -101.1057639 2.8828 1195.3691
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35.0000 -101.1054253 -108.3131734 7.2077481 -101.1057218 2.8828 1184.6842
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40.0000 -101.1025435 -108.0042001 6.9016566 -101.1054398 2.8828 1165.7766
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45.0000 -101.1035541 -107.4559750 6.3524209 -101.1055330 2.8828 1169.0415
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50.0000 -101.1035209 -107.4320074 6.3284865 -101.1055041 2.8828 1159.0055
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55.0000 -118.4335835 -118.4407849 0.0072014 -117.3251173 1.6374 24.1344
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60.0000 -118.6257453 -118.6257526 0.0000073 -118.5849037 1.5407 0.5464
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65.0000 -118.6258008 -118.6258008 0.0000000 -118.6257947 1.5375 0.0001
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70.0000 -118.6258008 -118.6258008 0.0000000 -118.6258008 1.5375 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -118.62580076378369 5.9666484215404939E-011
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