[QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials
Hello, While using ONCV potentials for a pw.x scf calculation, I noticed that QE compiled for GPUs (in this case 7.2 but I believe true for 7.3 as well) fails to read SG15 ONCV pseudopotentials. The same version of pw.x compiled for CPUs has no such problem reading the PPs ((once the value of index=“N”, N>9 that has been discussed before is fixed). I get the following output: end of file reached, tag PP_HEADER not found end of file reached, tag not found end of file reached, tag PP_MESH not found end of file reached, closing tag not found … 01 %% Error in routine set_dft_from_name (2): conflicting values for iexch %% The Pseudopotentials are obtained from http://www.quantum-simulation.org/potentials/sg15_oncv/ I see it for both scalar relativistic and fully relativistic pseudo potentials. The specific pseudpotentials for which it failed are Br_ONCV_PBE-1.2.upf Br_ONCV_PBE_FR-1.0.upf Could you please let me know if you have any idea why? I will be happy to share the build info if you need it. Thanks, Soham Ghosh HPC performance engineer, NERSC at LBL___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1
On 25/04/2024 21:41, Paolo Giannozzi wrote: 3. Check that __GPU is not set as a preprocessing variable "__CUDA", not "__GPU" -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 AVAILABLE POSITION: https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1
1. Look at the line that performs the link, verify that libupf.a and libks.a follow libpw.a (they should) 2. Verify whether the missing symbols have been properly compiled. For instance: delete upflib/ylmr2_gpu.o, recompile, look carefully for any compilation error 3. Check that __GPU is not set as a preprocessing variable (none of the missing routine should do anything in your setting, they are stubs) Paolo On 25/04/2024 20:15, Robert Fleming via users wrote: I have been a QE user since v7.1; I skipped v7.2 on my local machine, and am now trying to compile 7.3. I’m running into a compilation error that I don’t quite know what to do about: The configure script completes successfully with all expected compilers and libraries detected. However, I’m getting an error for undefined symbols for the x86_64 architecture for ld (I’m using an Intel i9). Any guidance on how to address this? ld: warning: -commons use_dylibs is no longer supported, using error treatment instead Undefined symbols for architecture x86_64: "_ccgdiagg_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_init_us_2_base_gpu_", referenced from: ___uspp_init_MOD_init_us_2 in libpw.a(init_us_2.o) "_pcegterg_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_ppcg_gamma_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_ppcg_k_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_pregterg_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_rcgdiagg_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_rotate_wfc_gamma_gpu_", referenced from: _rotate_wfc_gpu_ in libpw.a(rotate_wfc_gpu.o) "_rotate_wfc_k_gpu_", referenced from: _rotate_wfc_gpu_ in libpw.a(rotate_wfc_gpu.o) "_ylmr2_gpu_", referenced from: _atomic_wfc_gpu_ in libpw.a(atomic_wfc_gpu.o) ld: symbol(s) not found for architecture x86_64 collect2: error: ld returned 1 exit status make[2]: *** [pw.x] Error 1 make[1]: *** [pw] Error 1 make: *** [pw] Error 1 Robert “Drew” Fleming, Ph.D. Assistant Professor of Mechanical Engineering College of Engineering & Computer Science Arkansas State University (870) 972-3743 roflem...@astate.edu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 AVAILABLE POSITION: https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1
I have been a QE user since v7.1; I skipped v7.2 on my local machine, and am now trying to compile 7.3. I’m running into a compilation error that I don’t quite know what to do about: The configure script completes successfully with all expected compilers and libraries detected. However, I’m getting an error for undefined symbols for the x86_64 architecture for ld (I’m using an Intel i9). Any guidance on how to address this? ld: warning: -commons use_dylibs is no longer supported, using error treatment instead Undefined symbols for architecture x86_64: "_ccgdiagg_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_init_us_2_base_gpu_", referenced from: ___uspp_init_MOD_init_us_2 in libpw.a(init_us_2.o) "_pcegterg_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_ppcg_gamma_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_ppcg_k_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_pregterg_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_rcgdiagg_gpu_", referenced from: _diag_bands_ in libpw.a(c_bands.o) "_rotate_wfc_gamma_gpu_", referenced from: _rotate_wfc_gpu_ in libpw.a(rotate_wfc_gpu.o) "_rotate_wfc_k_gpu_", referenced from: _rotate_wfc_gpu_ in libpw.a(rotate_wfc_gpu.o) "_ylmr2_gpu_", referenced from: _atomic_wfc_gpu_ in libpw.a(atomic_wfc_gpu.o) ld: symbol(s) not found for architecture x86_64 collect2: error: ld returned 1 exit status make[2]: *** [pw.x] Error 1 make[1]: *** [pw] Error 1 make: *** [pw] Error 1 Robert “Drew” Fleming, Ph.D. Assistant Professor of Mechanical Engineering College of Engineering & Computer Science Arkansas State University (870) 972-3743 roflem...@astate.edu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users