On Wed, 2014-04-09 at 08:38 +0200, Lorenzo Don? wrote: > I have also an other problem I am not able to compile QHA with > gfortran. > I found this error:
it's an execution error, not a compilation error. P. > MacBook-Pro-di-Lorenzo-Dona:Al lorenzodona$ > cd /Users/lorenzodona/Documents/espresso-5.0.99/QHA/Examples/Al/ > MacBook-Pro-di-Lorenzo-Dona:Al lorenzodona$ Run_Me > ****** input tetrahedra for BZ-integration ****** > 4 1 12 > 0.000000 0.000000 0.000000 > 0.500000 0.500000 0.500000 > 0.500000 0.000000 0.000000 > 0.500000 0.500000 0.000000 > ****** input tetrahedra for BZ-integration ****** > ********************** generate_tetra ********************* > NT0= 1 NTETMX= 1728 > 0.0000 0.5000 0.5000 0.5000 > 0.0000 0.5000 0.0000 0.5000 > 0.0000 0.5000 0.0000 0.0000 > 1.0000 1.0000 1.0000 1.0000 > volume of tetrahedron = 0.02083 > total volume of BZ is = 0.0208 omg48= 96.0000 > ****************** end of generate_tetra ****************** > Recalculating omega(q) from C(R) > At line 44 of file Partial_phonon_DOS.f90 (unit = 9, file = > 'matdyn.modes') > Fortran runtime error: Bad value during floating point read > natoms== 4 > irec==== 168 > 0.75000000000000000 > Al1 Al2 > It seems you have imaginary frequences.\ > Hopefully you know what you are doing > nstep==== 446 > 153.7215 153.7215 153.7223 > 145.6765 155.2405 155.2451 > 153.6642 153.6642 153.6645 > 150.1399 150.1485 157.9149 > 137.3023 159.5947 159.6110 > 145.7365 155.1528 155.1576 > 141.9176 153.1774 160.8602 > 153.4544 153.4545 153.4553 > 150.1386 150.1470 157.7811 > 147.2314 147.2462 162.6442 > 128.6174 158.9711 166.1367 > E_min= 0.0000000000000000 E_max= 319.81650000000002 > nstep==== 446 > ****** input tetrahedra for BZ-integration ****** > 4 1 12 > 0.000000 0.000000 0.000000 > 0.500000 0.500000 0.500000 > 0.500000 0.000000 0.000000 > 0.500000 0.500000 0.000000 > ****** input tetrahedra for BZ-integration ****** > ********************** generate_tetra ********************* > NT0= 1 NTETMX= 1728 > 0.0000 0.5000 0.5000 0.5000 > 0.0000 0.5000 0.0000 0.5000 > 0.0000 0.5000 0.0000 0.0000 > 1.0000 1.0000 1.0000 1.0000 > volume of tetrahedron = 0.02083 > total volume of BZ is = 0.0208 omg48= 96.0000 > ****************** end of generate_tetra ****************** > before integration: E_min= 0.0000000000000000 E_max= > 319.81650000000002 > At line 72 of file Integration.f (unit = 21, file = 'partial_DOS') > Fortran runtime error: Non-existing record number > At line 58 of file Atom_projected_properties.f90 (unit = 9, file = > 'projected.DOS') > Fortran runtime error: End of file > At line 71 of file Mean_square_displacement.f90 (unit = 1, file = > 'projected_DOS.Al1') > Fortran runtime error: End of file > mv: rename Displacements to Displacements.Al1: No such file or > directory > At line 58 of file Atom_projected_properties.f90 (unit = 9, file = > 'projected.DOS') > Fortran runtime error: End of file > At line 71 of file Mean_square_displacement.f90 (unit = 1, file = > 'projected_DOS.Al2') > Fortran runtime error: End of file > mv: rename Displacements to Displacements.Al2: No such file or > directory > At line 58 of file Atom_projected_properties.f90 (unit = 9, file = > 'projected.DOS') > Fortran runtime error: End of file > At line 71 of file Mean_square_displacement.f90 (unit = 1, file = > 'projected_DOS.Al3') > Fortran runtime error: End of file > mv: rename Displacements to Displacements.Al3: No such file or > directory > At line 58 of file Atom_projected_properties.f90 (unit = 9, file = > 'projected.DOS') > Fortran runtime error: End of file > At line 71 of file Mean_square_displacement.f90 (unit = 1, file = > 'projected_DOS.Al4') > Fortran runtime error: End of file > mv: rename Displacements to Displacements.Al4: No such file or > directory > ndiv from file === 446 > ndiv=== 0 > 5.00 0.00000000 0.00000000 0.00000000 0.00000000 > 10.00 0.00000000 0.00000000 0.00000000 0.00000000 > 15.00 0.00000000 0.00000000 0.00000000 0.00000000 > 20.00 0.00000000 0.00000000 0.00000000 0.00000000 > 25.00 0.00000000 0.00000000 0.00000000 0.00000000 > 30.00 0.00000000 0.00000000 0.00000000 0.00000000 > 35.00 0.00000000 0.00000000 0.00000000 0.00000000 > 40.00 0.00000000 0.00000000 0.00000000 0.00000000 > 45.00 0.00000000 0.00000000 0.00000000 0.00000000 > 50.00 0.00000000 0.00000000 0.00000000 0.00000000 > 55.00 0.00000000 0.00000000 0.00000000 0.00000000 > 60.00 0.00000000 0.00000000 0.00000000 0.00000000 > 65.00 0.00000000 0.00000000 0.00000000 0.00000000 > 70.00 0.00000000 0.00000000 0.00000000 0.00000000 > 75.00 0.00000000 0.00000000 0.00000000 0.00000000 > 80.00 0.00000000 0.00000000 0.00000000 0.00000000 > 85.00 0.00000000 0.00000000 0.00000000 0.00000000 > 90.00 0.00000000 0.00000000 0.00000000 0.00000000 > 95.00 0.00000000 0.00000000 0.00000000 0.00000000 > 100.00 0.00000000 0.00000000 0.00000000 0.00000000 > 105.00 0.00000000 0.00000000 0.00000000 0.00000000 > 110.00 0.00000000 0.00000000 0.00000000 0.00000000 > 115.00 0.00000000 0.00000000 0.00000000 0.00000000 > 120.00 0.00000000 0.00000000 0.00000000 0.00000000 > 125.00 0.00000000 0.00000000 0.00000000 0.00000000 > 130.00 0.00000000 0.00000000 0.00000000 0.00000000 > 135.00 0.00000000 0.00000000 0.00000000 0.00000000 > 140.00 0.00000000 0.00000000 0.00000000 0.00000000 > 145.00 0.00000000 0.00000000 0.00000000 0.00000000 > 150.00 0.00000000 0.00000000 0.00000000 0.00000000 > 155.00 0.00000000 0.00000000 0.00000000 0.00000000 > 160.00 0.00000000 0.00000000 0.00000000 0.00000000 > 165.00 0.00000000 0.00000000 0.00000000 0.00000000 > 170.00 0.00000000 0.00000000 0.00000000 0.00000000 > 175.00 0.00000000 0.00000000 0.00000000 0.00000000 > 180.00 0.00000000 0.00000000 0.00000000 0.00000000 > 185.00 0.00000000 0.00000000 0.00000000 0.00000000 > 190.00 0.00000000 0.00000000 0.00000000 0.00000000 > 195.00 0.00000000 0.00000000 0.00000000 0.00000000 > 200.00 0.00000000 0.00000000 0.00000000 0.00000000 > 205.00 0.00000000 0.00000000 0.00000000 0.00000000 > 210.00 0.00000000 0.00000000 0.00000000 0.00000000 > 215.00 0.00000000 0.00000000 0.00000000 0.00000000 > 220.00 0.00000000 0.00000000 0.00000000 0.00000000 > 225.00 0.00000000 0.00000000 0.00000000 0.00000000 > 230.00 0.00000000 0.00000000 0.00000000 0.00000000 > 235.00 0.00000000 0.00000000 0.00000000 0.00000000 > 240.00 0.00000000 0.00000000 0.00000000 0.00000000 > 245.00 0.00000000 0.00000000 0.00000000 0.00000000 > 250.00 0.00000000 0.00000000 0.00000000 0.00000000 > 255.00 0.00000000 0.00000000 0.00000000 0.00000000 > 260.00 0.00000000 0.00000000 0.00000000 0.00000000 > 265.00 0.00000000 0.00000000 0.00000000 0.00000000 > 270.00 0.00000000 0.00000000 0.00000000 0.00000000 > 275.00 0.00000000 0.00000000 0.00000000 0.00000000 > 280.00 0.00000000 0.00000000 0.00000000 0.00000000 > 285.00 0.00000000 0.00000000 0.00000000 0.00000000 > 290.00 0.00000000 0.00000000 0.00000000 0.00000000 > 295.00 0.00000000 0.00000000 0.00000000 0.00000000 > 300.00 0.00000000 0.00000000 0.00000000 0.00000000 > 305.00 0.00000000 0.00000000 0.00000000 0.00000000 > 310.00 0.00000000 0.00000000 0.00000000 0.00000000 > 315.00 0.00000000 0.00000000 0.00000000 0.00000000 > 320.00 0.00000000 0.00000000 0.00000000 0.00000000 > 325.00 0.00000000 0.00000000 0.00000000 0.00000000 > 330.00 0.00000000 0.00000000 0.00000000 0.00000000 > 335.00 0.00000000 0.00000000 0.00000000 0.00000000 > 340.00 0.00000000 0.00000000 0.00000000 0.00000000 > 345.00 0.00000000 0.00000000 0.00000000 0.00000000 > 350.00 0.00000000 0.00000000 0.00000000 0.00000000 > 355.00 0.00000000 0.00000000 0.00000000 0.00000000 > 360.00 0.00000000 0.00000000 0.00000000 0.00000000 > 365.00 0.00000000 0.00000000 0.00000000 0.00000000 > 370.00 0.00000000 0.00000000 0.00000000 0.00000000 > 375.00 0.00000000 0.00000000 0.00000000 0.00000000 > 380.00 0.00000000 0.00000000 0.00000000 0.00000000 > 385.00 0.00000000 0.00000000 0.00000000 0.00000000 > 390.00 0.00000000 0.00000000 0.00000000 0.00000000 > 395.00 0.00000000 0.00000000 0.00000000 0.00000000 > 400.00 0.00000000 0.00000000 0.00000000 0.00000000 > 405.00 0.00000000 0.00000000 0.00000000 0.00000000 > 410.00 0.00000000 0.00000000 0.00000000 0.00000000 > 415.00 0.00000000 0.00000000 0.00000000 0.00000000 > 420.00 0.00000000 0.00000000 0.00000000 0.00000000 > 425.00 0.00000000 0.00000000 0.00000000 0.00000000 > 430.00 0.00000000 0.00000000 0.00000000 0.00000000 > 435.00 0.00000000 0.00000000 0.00000000 0.00000000 > 440.00 0.00000000 0.00000000 0.00000000 0.00000000 > 445.00 0.00000000 0.00000000 0.00000000 0.00000000 > 450.00 0.00000000 0.00000000 0.00000000 0.00000000 > 455.00 0.00000000 0.00000000 0.00000000 0.00000000 > 460.00 0.00000000 0.00000000 0.00000000 0.00000000 > 465.00 0.00000000 0.00000000 0.00000000 0.00000000 > 470.00 0.00000000 0.00000000 0.00000000 0.00000000 > 475.00 0.00000000 0.00000000 0.00000000 0.00000000 > 480.00 0.00000000 0.00000000 0.00000000 0.00000000 > 485.00 0.00000000 0.00000000 0.00000000 0.00000000 > 490.00 0.00000000 0.00000000 0.00000000 0.00000000 > 495.00 0.00000000 0.00000000 0.00000000 0.00000000 > 500.00 0.00000000 0.00000000 0.00000000 0.00000000 > Phonon DOS and Quasiharmonic calculations have finished. > Now you can analyse these data using Gnuplot or xmgrace > Enjoy! > Can you help me to solve this problem?? > I compiled QHA with gfortran and delete -static in every makefile > Thanks for your patience with me. > dearly lorenzo > Il giorno 09/apr/2014, alle ore 08:05, Paolo Giannozzi > <paolo.giannozzi at uniud.it> ha scritto: > > > On Tue, 2014-04-08 at 21:51 +0200, Lorenzo Don? wrote: > > > > > Dear QE users i installed QE 5.1 > > > > there is no such version (yet). There is a pre-release so that > > expert users and developers can fix bugs before the release. > > Please verify if the error is still present in the svn version. > > > > P. > > > > > on mac 10.9.2 > > > I run the tests and found no problem but i tried to run the > > > example in > > > GWW and found an error in every examples: > > > > > > > > > MacBook-Pro-di-Lorenzo-Dona:example02 lorenzodona$ run_example > > > > > > > > > /Users/lorenzodona/Documents/espresso-5.0.99/GWW/examples/example02 : > > > starting > > > > > > > > > This example shows how to use pw.x head.x pw4gww.x gww. x to > > > calculate > > > the GW QP levels of bulk Si > > > > > > > > > executables > > > directory: /Users/lorenzodona/Documents/espresso-5.0.99/bin > > > pseudo directory: > > > /Users/lorenzodona/Documents/espresso-5.0.99/pseudo > > > temporary directory: > > > /Users/lorenzodona/Documents/espresso-5.0.99/tempdir > > > checking that needed directories and files exist... > > > Downloading Si.pz-vbc.UPF > > > to /Users/lorenzodona/Documents/espresso-5.0.99/pseudo... done > > > > > > > > > running pw.x as: > > > /Users/lorenzodona/Documents/espresso-5.0.99/bin/pw.x > > > > > > > > > > > > > > > running pw.x as: > > > /Users/lorenzodona/Documents/espresso-5.0.99/bin/head.x > > > > > > > > > > > > > > > running pw4gww.x as: > > > /Users/lorenzodona/Documents/espresso-5.0.99/bin/pw4gww.x > > > > > > > > > > > > > > > running gww.x as: > > > /Users/lorenzodona/Documents/espresso-5.0.99/bin/gww.x > > > > > > > > > running the scf calculation for Si... done > > > running the head calculation for Si... done > > > running the nscf calculation for Si... done > > > running the pw4gww calculation for Si... done > > > running the gww calculation for Si...gww.x(31401,0x7fff7dbe2310) > > > malloc: *** error for object 0x7f964404d208: incorrect checksum > > > for > > > freed object - object was probably modified after being freed. > > > *** set a breakpoint in malloc_error_break to debug > > > > > > > > > Program received signal SIGABRT: Process abort signal. > > > > > > > > > Backtrace for this error: > > > #0 0x10fd6b70d > > > #1 0x10fd6bc1b > > > #2 0x7fff989795a9 > > > ./run_example: line 240: 31401 Abort trap: 6 > > > $GWW_COMMAND < > > > si_gww.in > si_gww.out > > > Error condition encountered during test: exit status = 134 > > > Aborting > > > > > > > > > can you help me to solve this problem?? > > > thanks to help me and for your patience with me > > > dearly lorenzo > > > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
