abinit for Debian ----------------- How to run the lesson 1 from the tutorial: 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 Fri, 27 Jul 2007 18:53:34 +0200