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_36.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 = 36 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: 36 3600
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main_MD> Size of nv and nvoiz: 36 3600
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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 = 36
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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> -2.5147087376065573E-002 -0.15209500659434699 -0.14903816716893045 initial drift of cluster / NP1 for coalescence
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init> 0.38341345470914651 0.35067149340050396 0.31038687218123828 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7211914297955862E-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) 1.23802 -0.65999 0.59085
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force_rgl> df(natom) 1.09999 0.52463 0.25076
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preparo> THERMALIZATION PROCESS AT 256.91446554669272
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -87.707144587322148 1.3790086321163391 -89.086153219438486 3.7412936632363495E-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) 0.28858 -0.13376 0.98867
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force_rgl> df(natom) 0.07106 -0.06249 0.33752
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -87.7074835 -89.2357675 1.5282840 -87.7070276 1.6962 321.8608
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10.0000 -87.7076594 -89.1284936 1.4208342 -87.7070372 1.6962 312.0923
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15.0000 -87.7067111 -89.1273376 1.4206265 -87.7071791 1.6962 327.7302
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20.0000 -87.7069362 -89.2290722 1.5221360 -87.7070364 1.6962 320.2988
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25.0000 -87.7070741 -89.1252442 1.4181700 -87.7070598 1.6962 322.8906
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30.0000 -87.7070501 -89.1643153 1.4572653 -87.7071678 1.6962 323.3325
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35.0000 -87.7078165 -89.3663412 1.6585247 -87.7071000 1.6962 321.0739
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40.0000 -87.7073250 -89.1929974 1.4856724 -87.7070754 1.6962 323.6016
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45.0000 -87.7076770 -89.2513820 1.5437050 -87.7070351 1.6962 323.5311
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50.0000 -87.7075831 -89.3550817 1.6474985 -87.7070792 1.6962 324.6576
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55.0000 -90.5507370 -90.5507502 0.0000132 -90.5091889 1.4392 2.7927
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60.0000 -90.5509403 -90.5509404 0.0000001 -90.5509040 1.4353 0.0006
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65.0000 -90.5509408 -90.5509408 0.0000000 -90.5509408 1.4353 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -90.550940845183376 9.2993820700947330E-009
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