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Issues list

Intel MKL Error before program crashes
#59 by TaufeqRazakh was closed Nov 29, 2023
Segmentation fault on both CPU and GPU builds
#57 by TaufeqRazakh was closed Oct 28, 2023
2
Missing SYCL functions in final linking stage of rxmd build
#52 by TaufeqRazakh was closed Oct 21, 2023
1
Building RXMD with librxmdtorch complains about undefined references
#50 by TaufeqRazakh was closed Oct 19, 2023
6
how to make a xyz file like yours? I made a xyz like yours in material studio, but it doesn't work.
#45 by Eipgen was closed May 7, 2019
1
hello
#44 by Eipgen was closed Apr 15, 2019
hello ,I have made a xyz file like yours, but when I build the geometry following your manual, I have this error below, I can't find what's wrong
#43 by Eipgen was closed Jun 28, 2019
6
Newest PR breaks gfortran's max line length
#42 by georgevanderson was closed Apr 3, 2019
1
I can't understand how to set the temperature in the rxmd.in file.
#41 by Eipgen was closed Mar 26, 2019
I can't understand how to set the temperature in the rxmd.in file.
#40 by Eipgen was closed Apr 15, 2019
2
I can't understand how to set the temperature in the rxmd.in file.
#39 by Eipgen was closed Mar 26, 2019
Move compiler and flags into a separated make.in
#34 by ye-luo was closed Oct 28, 2023
@rajak7
merge PQEq to main branch
#32 by KenichiNomura was closed Feb 14, 2019
3
Code refactoring: variable names are not descriptive.
#30 by kuangluvasuka was closed Oct 28, 2023
2
Too many branches bug
#29 by ye-luo was closed Oct 28, 2023
2
Fortran C binding
#24 by KenichiNomura was closed Oct 28, 2023
@KenichiNomura @kuangluvasuka
1
handle atom type in geninit.f90 and PDB automatically enhancement
#16 by KenichiNomura was closed Apr 9, 2017
1
combine Makefiles in init and src dir enhancement
#15 by KenichiNomura was closed Apr 21, 2017
1
getnonbondingmesh_$DR2' is being used in 'init.F90(540,11)' without being defined bug
#12 by sctiwari was closed Mar 12, 2017
profiling on BG/Q and Theta enhancement exploratory
#8 by KenichiNomura was closed Jun 29, 2018
investigate the OMP single-thread performance against non-OMP exploratory
#5 by KenichiNomura was closed Apr 21, 2017
2
combine parallel-do in qeq_initialize(), get_hsh(), get_gradient() in QEq enhancement
#4 by KenichiNomura was closed Jul 3, 2017
2
Change AoS to SoA enhancement exploratory
#3 by KenichiNomura was closed Apr 21, 2017
1
merge two OpenMP parallel-dos in BOPRIM() and BOFULL() enhancement
#2 by KenichiNomura was closed Jul 3, 2017
1
potential energy difference bug
#1 by KenichiNomura was closed Aug 24, 2017
1
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