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_53.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 = 53 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: 53 5300
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main_MD> Size of nv and nvoiz: 53 5300
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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 = 53
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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> 2.0345761694960038E-003 -0.12094108039925248 -0.13447132524360497 initial drift of cluster / NP1 for coalescence
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init> 0.37190143607712123 0.36235087897547685 0.32966409737092117 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9592268777704576E-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) -2.28304 -0.92306 -0.32525
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force_rgl> df(natom) -0.59633 2.31254 1.52798
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preparo> THERMALIZATION PROCESS AT 334.05414739405416
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -131.30842415841747 2.7008378571710923 -134.00926201558855 3.8100522284326225E-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) 1.62984 0.40418 0.12323
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force_rgl> df(natom) -0.06692 0.26447 -0.14803
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -131.3084298 -133.6562527 2.3478229 -131.3076248 1.7748 333.3290
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10.0000 -131.3082315 -133.7252208 2.4169894 -131.3076803 1.7748 333.0805
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15.0000 -131.3071177 -133.7789008 2.4717831 -131.3075691 1.7748 332.4996
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20.0000 -131.3066191 -133.3379728 2.0313537 -131.3076274 1.7748 336.9523
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25.0000 -131.3071864 -133.4128354 2.1056490 -131.3076314 1.7748 333.3146
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30.0000 -131.3071316 -133.5709145 2.2637829 -131.3076778 1.7748 333.8234
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35.0000 -131.3074098 -133.5039183 2.1965085 -131.3076003 1.7748 331.8989
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40.0000 -131.3078360 -133.6273929 2.3195569 -131.3076452 1.7748 333.8011
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45.0000 -131.3073044 -133.4479542 2.1406498 -131.3076716 1.7748 335.9623
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50.0000 -131.3063576 -133.3028473 1.9964897 -131.3076278 1.7748 336.3433
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55.0000 -136.0341652 -136.0341711 0.0000060 -135.9656139 1.4447 3.9941
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60.0000 -136.0341994 -136.0341994 0.0000000 -136.0341958 1.4398 0.0001
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65.0000 -136.0341994 -136.0341994 0.0000000 -136.0341994 1.4398 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -136.03419941158293 9.0179997210524142E-012
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