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abinit/packages/debian/README.Debian

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