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_76.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 = 76 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: 76 7600
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main_MD> Size of nv and nvoiz: 76 7600
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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 = 76
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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> 0.14561021823862244 1.4798018232911889E-002 -8.3267307124645876E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32306621806382507 0.34843234050822802 0.28222558501790190 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9085614812365279E-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) -0.80698 -0.53571 -1.86775
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force_rgl> df(natom) 0.09083 0.56182 1.00556
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preparo> THERMALIZATION PROCESS AT 315.55012118268104
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -192.01610484162251 3.5346377447841335 -195.55074258640664 3.7967315483530015E-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) 1.51375 2.17220 1.53820
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force_rgl> df(natom) -0.05565 0.34917 -1.17525
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -192.0155198 -195.4694429 3.4539231 -192.0154153 1.7938 356.6975
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10.0000 -192.0150146 -195.2665988 3.2515843 -192.0153555 1.7938 354.8209
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15.0000 -192.0144510 -195.2757332 3.2612821 -192.0155339 1.7938 356.3397
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20.0000 -192.0143407 -195.2887346 3.2743939 -192.0155486 1.7938 356.0638
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25.0000 -192.0137894 -195.4153445 3.4015550 -192.0154136 1.7938 354.6941
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30.0000 -192.0148885 -195.4800711 3.4651826 -192.0153575 1.7938 353.1313
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35.0000 -192.0148205 -195.0653955 3.0505750 -192.0154662 1.7938 356.0963
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40.0000 -192.0143865 -194.9596034 2.9452169 -192.0154369 1.7938 354.6557
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45.0000 -192.0159480 -195.3152132 3.2992652 -192.0153967 1.7938 355.6152
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50.0000 -192.0162045 -195.3039942 3.2877898 -192.0153490 1.7938 355.1885
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55.0000 -199.2283927 -199.2283927 0.0000000 -199.1306773 1.3972 4.1118
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60.0000 -199.2283927 -199.2283927 0.0000000 -199.2283927 1.3918 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -199.22839273337141 5.9039737188640404E-024
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