SternheimerGW not compiling with QE 6.5
janardhanhl opened this issue · 14 comments
SternheimerGW not compiling with QE 6.5 exit with errors.
Error is mentioned as follows
Error: Symbol ‘ftau’ referenced at (1) not found in module ‘symm_base’
unfold_w.f90:79:41:
CALL gmap_sym(num_g_corr, nsym, s, ftau, gmapsym, eigv, invs)
1
Error: Symbol ‘ftau’ at (1) has no IMPLICIT type
/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/../make.inc:16: recipe for target 'unfold_w.o' failed
make[3]: *** [unfold_w.o] Error 1
make[3]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry/src'
Makefile:24: recipe for target 'all' failed
make[2]: *** [all] Error 2
make[2]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry'
Makefile:38: recipe for target 'module' failed
make[1]: *** [module] Error 1
make[1]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo'
Makefile:24: recipe for target 'all' failed
make: *** [all] Error 2
ftau is no longer a global variable. It must be replaced by ft(1)*nr1, ft(2)*nr2, ft(3)*nr3.
changed ftau in source file but this is leading to another error
USE symm_base, ONLY : nsym, s, time_reversal, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, invs, &
1
Error: Syntax error in USE statement at (1)
unfold_w.f90:72:20:
invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) )
1
Error: Syntax error in argument list at (1)
unfold_w.f90:51:39:
INTEGER :: gmapsym(num_g_corr,nsym)
1
Error: Symbol ‘nsym’ at (1) has no IMPLICIT type
unfold_w.f90:79:46:
CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs)
1
Error: Symbol ‘nr1’ at (1) has no IMPLICIT type
unfold_w.f90:79:57:
CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs)
1
Error: Symbol ‘nr2’ at (1) has no IMPLICIT type
unfold_w.f90:79:68:
CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs)
1
Error: Symbol ‘nr3’ at (1) has no IMPLICIT type
unfold_w.f90:63:35:
call smallg_q (xq, 1, at, nsym, s, sym, minus_q)
1
Error: Symbol ‘s’ at (1) has no IMPLICIT type
unfold_w.f90:64:26:
IF ( .not. time_reversal ) minus_q = .false.
1
Error: Symbol ‘time_reversal’ at (1) has no IMPLICIT type
unfold_w.f90:125:45:
scrcoul_out(ig, gmapsym(igp, invs(sym_ig(ig))), iwim) = scrcoul_tmp(igp, iwim)*phase
1
Error: Function ‘invs’ at (1) has no IMPLICIT type
/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/../make.inc:16: recipe for target 'unfold_w.o' failed
make[5]: *** [unfold_w.o] Error 1
make[5]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry/src'
Makefile:24: recipe for target 'all' failed
make[4]: *** [all] Error 2
make[4]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry'
Makefile:38: recipe for target 'module' failed
make[3]: *** [module] Error 1
make[3]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo'
Makefile:24: recipe for target 'all' failed
make[2]: *** [all] Error 2
make[2]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3'
plugins_makefile:277: recipe for target 'SternheimerGW' failed
make[1]: *** [SternheimerGW] Error 2
make[1]: Leaving directory '/home/catalyst/qe-6.5/install'
Makefile:270: recipe for target 'SternheimerGW' failed
make: *** [SternheimerGW] Error 1
Another doubt is if I take the executables of SternheimerGW-0.15_QE6.3 compiled from 6.3,
Is code is compatible with the output from QE 6.5?
Thank you @giannozz and @martin-schlipf
The output of QE has changed very little since v.6.3 but data files have changed a lot.
Note however that as long as generic QE code "read_file" is used to read QE files and to store data into modules, the difference in file format should be invisible
Dear Dr. giannozz, how to use this qe6.5.txt patch to install it mannually with QE6.5 under the python3 environment? Thank you so much.
"patch -p1 < qe6.5.txt" should work. If it doesn't, look inside the patch, it's self-explanatory. Note however that if you have difficulties with such a simple problem, it is unlikely that you will manage to install and run a complex code. By the way, python3 has no relation whatsoever with the patch and with the compilation of a fortran code.
Thank you giannozz. This patch works. However, an error appear as I follow the eaxmples such as example03_BN, the error information is that, how to solve this issue, thank you again.
######## T E R N H E I M E R http://www.sternheimergw.org/
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Program SternheimerGW v.0.15 starts on 18Jun2020 at 20: 9:17
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
Please cite SternheimerGW as:
M. Schlipf, H. Lambert, N. Zibouche, and F. Giustino, SternheimerGW,
paper in preparation, URL http://www.sternheimergw.org
To increase the reproducibility of your results you can mention the
git description of this version: unknown
other relevant papers:
H. Lambert and F. Giustino, Phys. Rev. B 88, 075117 (2013)
F. Giustino, M. L. Cohen, and S. G. Louie, Phys. Rev. B 81, 115105 (2010)
Reading xml data from directory:
./tmp/bn.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 23 23 7 911 911 175
Max 24 24 8 924 924 184
Sum 187 187 61 7349 7349 1439
Reading collected, re-writing distributed wavefunctions
Coulomb Perturbations for ( 8, 8, 1,) uniform grid of q-points
( 10q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.000000000 0.144337532 0.000000000
3 0.000000000 0.288675065 0.000000000
4 0.000000000 0.433012597 0.000000000
5 0.000000000 -0.577350129 0.000000000
6 0.125000000 0.216506299 0.000000000
7 0.125000000 0.360843831 0.000000000
8 0.125000000 0.505181363 0.000000000
9 0.250000000 0.433012597 0.000000000
10 0.250000000 0.577350129 0.000000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggens (2):
mismatch in number of G-vectors
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
When changing the pbs script to "mpiexec.hydra gw.x -npool 8 < gw.in >& gw.out", the new error is that,
.....................
.................
Starting wfcs are 8 atomic wfcs
Calculation of q = 0.0100000 0.0000000 0.0000000
Band Structure Calculation
Davidson diagonalization with overlap
Fatal error in PMPI_Comm_size: Invalid communicator, error stack:
PMPI_Comm_size(124): MPI_Comm_size(comm=0x0, size=0x7fff1a3c4190) failed
PMPI_Comm_size(78).: Invalid communicator
I used the Intelmpi/2018_update1 to install and run the code