mirror of https://github.com/abinit/abinit.git
187 lines
7.4 KiB
Plaintext
187 lines
7.4 KiB
Plaintext
abinit for Debian
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-----------------
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How to run the tutorial 1: install the abinit-doc package, and
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create the file "t1x.files":
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$ cat t1x.files
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/usr/share/doc/abinit-doc/tests/tutorial/Input/t11.in
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t11.out
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t1xi
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t1xo
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t1x
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/usr/share/doc/abinit-doc/tests/Pspdir/01h.pspgth
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Then run abinit using:
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$ abinis < t1x.files > log
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Now test, that you got a correct result by:
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$ zcat /usr/share/doc/abinit-doc/tests/tutorial/Refs/t11.out.gz | diff t11.out -
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You should get only minor differences (different filenames, differences in
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energies like 1e-10 etc.). The output on my computer is:
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2,3c2,3
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< .Version 5.3.4 of ABINIT
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< .(sequential version, prepared for a i486_linux_UNKNOWN computer)
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---
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> .Version 5.3.3 of ABINIT
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> .(sequential version, prepared for a x86_64_linux_pgi computer)
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17c17
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< .Starting date : Fri 27 Jul 2007.
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---
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> .Starting date : Fri 23 Feb 2007.
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19c19
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< - input file -> /usr/share/doc/abinit-doc/tests/tutorial/Input/t11.in
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---
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> - input file ->
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> /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/tutorial/Input/t11.in
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21,22c21,22
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< - root for input files -> t1xi
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< - root for output files -> t1xo
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---
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> - root for input files -> t11i
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> - root for output files -> t11o
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35c35
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< P This job should need less than 7.900 Mbytes of
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memory.
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---
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> P This job should need less than 4.169 Mbytes of
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> memory.
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92,93c92,93
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< - pspini: atom type 1 psp file is
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/usr/share/doc/abinit-doc/tests/Pspdir/01h.pspgth
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< - pspatm: opening atomic psp file
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/usr/share/doc/abinit-doc/tests/Pspdir/01h.pspgth
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---
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> - pspini: atom type 1 psp file is
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> /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Pspdir/01h.pspgth
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> - pspatm: opening atomic psp file
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> /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Pspdir/01h.pspgth
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122c122
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< ETOT 1 -1.1013391225240 -1.101E+00 4.220E-04 8.396E+00 2.458E-02
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2.458E-02
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---
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> ETOT 1 -1.1013391225242 -1.101E+00 4.220E-04 8.396E+00 2.458E-02
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> 2.458E-02
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124c124
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< ETOT 3 -1.1037170965208 -2.313E-05 7.389E-08 1.549E-02 1.207E-03
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3.662E-02
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---
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> ETOT 3 -1.1037170965209 -2.313E-05 7.389E-08 1.549E-02 1.207E-03
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> 3.662E-02
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127c127
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< ETOT 6 -1.1037224213136 -9.039E-11 5.808E-12 3.076E-07 1.238E-06
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3.741E-02
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---
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> ETOT 6 -1.1037224213136 -9.037E-11 5.808E-12 3.076E-07 1.238E-06
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> 3.741E-02
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130c130
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< for the second time, diff in etot= 9.039E-11 < toldfe= 1.000E-06
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---
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> for the second time, diff in etot= 9.037E-11 < toldfe= 1.000E-06
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148,149c148,149
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< 1 0.374055887121 0.000000000000 0.000000000000
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< 2 -0.374055887121 0.000000000000 0.000000000000
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---
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> 1 0.374055887122 0.000000000000 0.000000000000
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> 2 -0.374055887122 0.000000000000 0.000000000000
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156,157c156,157
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< 1 -0.03740558871212 0.00000000000000 0.00000000000000
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< 2 0.03740558871212 0.00000000000000 0.00000000000000
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---
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> 1 -0.03740558871217 0.00000000000000 0.00000000000000
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> 2 0.03740558871217 0.00000000000000 0.00000000000000
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161,162c161,162
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< 1 -1.92347258370300 0.00000000000000 0.00000000000000
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< 2 1.92347258370300 0.00000000000000 0.00000000000000
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---
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> 1 -1.92347258370579 0.00000000000000 0.00000000000000
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> 2 1.92347258370579 0.00000000000000 0.00000000000000
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166c166
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< prteigrs : about to open file t1xo_EIG
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---
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> prteigrs : about to open file t11o_EIG
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180,182c180,182
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< Kinetic energy = 1.00347260970075E+00
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< Hartree energy = 7.18370391928635E-01
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< XC energy = -6.34653320022680E-01
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---
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> Kinetic energy = 1.00347260970065E+00
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> Hartree energy = 7.18370391928606E-01
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> XC energy = -6.34653320022650E-01
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184,185c184,185
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< PspCore energy = -1.92143215271888E-05
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< Loc. psp. energy= -2.34194400712442E+00
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---
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> PspCore energy = -1.92143215271889E-05
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> Loc. psp. energy= -2.34194400712430E+00
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187c187
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< >>>>>>>>> Etotal= -1.10372242131363E+00
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---
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> >>>>>>>>> Etotal= -1.10372242131361E+00
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190c190
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< Total energy(eV)= -3.00338151876361E+01 ; Band energy (Ha)=
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-7.3049716750E-01
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---
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> Total energy(eV)= -3.00338151876356E+01 ; Band energy (Ha)=
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> -7.3049716750E-01
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247,248c247,248
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< - Total cpu time (s,m,h): 1.8 0.03 0.001
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< - Total wall clock time (s,m,h): 1.9 0.03 0.001
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---
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> - Total cpu time (s,m,h): 1.7 0.03 0.000
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> - Total wall clock time (s,m,h): 1.8 0.03 0.001
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255,272c255,273
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< - fourwf(pot) 0.592 32.7 0.600 30.8 75
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< - timing timab 0.364 20.1 0.363 18.6 10
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< - fourdp 0.236 13.1 0.227 11.7 31
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< - invars2 0.136 7.5 0.135 6.9 1
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< - xc:pot/=fourdp 0.068 3.8 0.066 3.4 7
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< - abinit(2) 0.052 2.9 0.054 2.8 1
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< - forces 0.048 2.7 0.047 2.4 6
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< - symrhg(no FFT) 0.040 2.2 0.041 2.1 6
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< - fourwf(den) 0.028 1.5 0.026 1.3 6
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< - stress 0.016 0.9 0.018 0.9 1
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< - vtorho(4)-mkrho- 0.012 0.7 0.010 0.5 6
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< - ewald 0.012 0.7 0.012 0.6 1
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< - setsym 0.012 0.7 0.012 0.6 1
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< - vtorho (1) 0.008 0.4 0.013 0.7 6
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< - vtorho-kpt loop 0.004 0.2 0.016 0.8 6
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< - vtowfk(ssdiag) 0.000 0.0 0.077 4.0 -1
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< - status 0.000 0.0 0.141 7.2 230
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< - 49 others 0.032 1.8 0.027 1.4
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---
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> - timing timab 0.390 22.7 0.444 24.3 8
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> - fourwf(pot) 0.380 22.1 0.345 18.9 75
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> - invars2 0.260 15.1 0.269 14.7 1
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> - fourdp 0.150 8.7 0.162 8.9 31
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> - xc:pot/=fourdp 0.100 5.8 0.079 4.3 7
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> - symrhg(no FFT) 0.100 5.8 0.102 5.6 6
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> - abinit(2) 0.060 3.5 0.087 4.8 1
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> - forces 0.060 3.5 0.055 3.0 6
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> - vtorho(4)-mkrho- 0.040 2.3 0.013 0.7 6
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> - stress 0.020 1.2 0.017 0.9 1
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> - fourwf(den) 0.010 0.6 0.013 0.7 6
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> - ewald 0.010 0.6 0.011 0.6 1
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> - setsym 0.010 0.6 0.015 0.8 1
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> - vtorho-kpt loop 0.010 0.6 0.003 0.2 6
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> - ewald2 0.010 0.6 0.007 0.4 1
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> - getghc-other 0.010 0.6 0.008 0.4 -1
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> - projbd 0.010 0.6 0.009 0.5 118
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> - vtorho (1) 0.000 0.0 0.012 0.7 6
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> - 48 others 0.000 0.0 0.022 1.2
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274c275
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< - subtotal 1.660 91.8 1.885 96.8
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---
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> - subtotal 1.630 94.8 1.673 91.6
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280c281
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< +Overall time at end (sec) : cpu= 1.8 wall= 1.9
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---
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> +Overall time at end (sec) : cpu= 1.7 wall= 1.8
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-- Ondrej Certik <ondrej@certik.cz> Fri, 27 Jul 2007 18:53:34 +0200
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