74 lines
5.1 KiB
Plaintext
74 lines
5.1 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_59.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 = 59 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: 59 5900
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main_MD> Size of nv and nvoiz: 59 5900
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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 = 59
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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> 3.7406737883572933E-002 -1.7246280168352401E-002 9.2668717848409642E-003 initial drift of cluster / NP1 for coalescence
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init> 0.29451070037227306 0.29514313564284467 0.29091336888703928 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.8636475073610616E-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) 1.70848 -2.69630 -10.75793
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force_rgl> df(natom) -2.99273 -1.08030 -0.14754
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preparo> THERMALIZATION PROCESS AT 1288.8217505255852
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -129.83194949146827 6.4612400682464184 -136.29318955971468 6.2555731072456132E-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) -2.72932 -0.94420 -1.63953
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force_rgl> df(natom) 0.19933 -1.15174 0.52750
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -129.8360399 -137.8744746 8.0384347 -129.8373599 2.9173 1104.1520
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10.0000 -129.8420258 -138.5071360 8.6651102 -129.8374972 2.9173 1117.0400
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15.0000 -129.8441018 -138.6199770 8.7758752 -129.8376235 2.9173 1104.6823
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20.0000 -129.8366593 -137.5852253 7.7485660 -129.8373266 2.9173 1083.2521
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25.0000 -129.8380064 -137.8533505 8.0153441 -129.8373854 2.9173 1093.3677
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30.0000 -129.8357180 -137.4760602 7.6403422 -129.8376169 2.9173 1094.5879
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35.0000 -129.8409020 -139.1785392 9.3376372 -129.8374891 2.9173 1080.8672
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40.0000 -129.8392788 -138.8454815 9.0062027 -129.8376239 2.9173 1128.5310
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45.0000 -129.8354765 -137.2436770 7.4082005 -129.8376048 2.9173 1113.5079
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50.0000 -129.8388014 -137.7414599 7.9026585 -129.8375407 2.9173 1106.1001
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55.0000 -149.7661857 -149.7921231 0.0259373 -148.7151631 1.6717 20.1380
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60.0000 -150.3365024 -150.3375986 0.0010963 -150.1817829 1.5749 1.2195
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65.0000 -150.8445641 -150.8473295 0.0027654 -150.5384894 1.5514 1.2134
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70.0000 -150.8861151 -150.8861638 0.0000487 -150.8783429 1.5289 0.0907
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75.0000 -150.8877941 -150.8878464 0.0000523 -150.8869059 1.5284 0.0042
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80.0000 -151.0080648 -151.0081742 0.0001094 -150.9401428 1.5249 0.3576
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85.0000 -151.0131920 -151.0131981 0.0000060 -151.0115534 1.5201 0.0109
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90.0000 -151.0132238 -151.0132238 0.0000000 -151.0132203 1.5200 0.0001
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95.0000 -151.0132239 -151.0132239 0.0000000 -151.0132239 1.5200 0.0000
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95.000000000000000 QUENCHING END FOR TPAR<TMIN -151.01322386098232 9.6611178916986330E-011
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