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ifx integration #908

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Albkat opened this issue Nov 22, 2023 · 2 comments · May be fixed by #1206
Open

ifx integration #908

Albkat opened this issue Nov 22, 2023 · 2 comments · May be fixed by #1206
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@Albkat
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build Build system related issues (OS, compilers, meson) enhancement New feature or request

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@Albkat
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Albkat commented Nov 22, 2023

Is your feature request related to a problem? Please describe.
The deprecation Intel Fortran Compiler Classic (ifort)

Describe the solution you'd like
Porting to the LLVM-based Intel Fortran Compiler ifx

Additional context
Since the direct build with the swapping of compiler name (ifort -> ifx | icc -> icx) doesn't seem to succeed, one has to rewrite the corresponding build scripts and establish a CI routine.
@Albkat Albkat added the build Build system related issues (OS, compilers, meson) label Nov 22, 2023
@Albkat Albkat added this to the v6.7.0 milestone Nov 22, 2023
@Albkat Albkat self-assigned this Nov 22, 2023
@Albkat Albkat mentioned this issue Nov 22, 2023
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@Albkat Albkat added the enhancement New feature or request label Nov 22, 2023
@Albkat Albkat mentioned this issue Feb 5, 2024
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@TyBalduf
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Locally, I'm able to build on Linux (Centos7) with ifx 2024.0.2 and gcc 11.3.0. However, attempting to run fails almost immediately. With -traceback turned on I get:

>>> xtb h2o.xyz
forrtl: severe (268): end of record during read, unit -129, file /home/balduf/repos/testing/h2o.xyz
Image              PC                Routine            Line        Source
libifcore.so.5     00007FB451CE6CC8  for__io_return        Unknown  Unknown
libifcore.so.5     00007FB451D26A2A  for_read_seq_fmt_     Unknown  Unknown
libifcore.so.5     00007FB451D24710  for_read_seq_fmt      Unknown  Unknown
xtb                00000000005A4671  getline                    50  systools.F90
xtb                000000000078A593  mirror_line               118  readin.f90
xtb                00000000007EBB71  rdcontrol                 771  set_module.f90
xtb                000000000042AEA7  xtbmain                   288  main.F90
xtb                000000000043D8AC  xtb_prog_primary           57  primary.f90
xtb                00000000004066ED  Unknown               Unknown  Unknown
libc-2.17.so       00007FB450C31555  __libc_start_main     Unknown  Unknown
xtb                0000000000406616  Unknown               Unknown  Unknown

It seems like the read in getline for some reason isn't passing along iostat and is just failing immediately.
Everything runs fine if I replace ifx with ifort 2022.0.2.

I'm looking into if there is a workaround or some known issue with ifx.

@TyBalduf TyBalduf mentioned this issue Jun 24, 2024
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@foxtran
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foxtran commented Sep 25, 2024

The problem with tests happens in build_dSDQH0_noreset call from

xtb/src/scf_module.F90

Lines 727 to 731 in 43a0e4e

call build_dSDQH0_noreset(xtbData%nShell, xtbData%hamiltonian, selfEnergy, &
& dSEdcn, intcut, mol%n, basis%nao, basis%nbf, mol%at, mol%xyz, &
& basis%caoshell, basis%saoshell, basis%nprim, basis%primcount, &
& basis%alp, basis%cont, H, S, wfn%p, Pew, shellShift, vs, vd, vq, &
& dhdcn, gradient, sigma)

@Albkat Albkat removed this from the v6.7.0 milestone Nov 26, 2024
@foxtran foxtran linked a pull request Feb 28, 2025 that will close this issue
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@Albkat Albkat

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Introduce ifx foxtran/xtb
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@TyBalduf @foxtran @Albkat