abinit/packages/debian

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