[Pw_forum] QE 5.1 SIGABRT GWW
Lorenzo Donà
lorechimica91 at hotmail.it
Wed Apr 9 08:38:11 CEST 2014
Dear Professor excuse me for the answer but what is the svn version??
I have also an other problem I am not able to compile QHA with gfortran.
I found this error:
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 Donà 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
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