Build openmx-3.962 with AOCC compiler error |
- Date: 2025/04/14 04:46
- Name: hlajungo
<hlajungo@gmail.com>
- I am trying to build openmx with amd tool chain (aocc compiler + aocl library), I want to ask is it supported?
I build openmx succeccfully with following makefile setting
```
CC = mpicc -Dkcomp -O3 -march=znver2 -mtune=znver2 -mfma -mavx2 -fomit-frame-pointer -fopenmp -fPIC
FC = mpif90 -Dkcomp -O3 -march=znver2 -mtune=znver2 -mfma -mavx2 -fomit-frame-pointer -fopenmp \
-fallow-argument-mismatch -fPIC
LIB = -lscalapack -lflame -lblis-mt -lblis \
-lmpi_mpifh -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi \
-lfftw3_mpi -lfftw3_omp -lfftw3 \
-lgfortran -lamdlibm -fopenmp \
-Wl,--allow-multiple-definition -Wl,--allow-shlib-undefined
```
and these packages.
```
aocc/5.0.0
aocl/5.0
ucx/1.18.0
gcc/10.2.0 (provide gfortran)
openmpi/4.1.6
```
But when I trying to run `mpirun -n 8 ./openmx Methane.dat`
```
*******************************************************
*******************************************************
Welcome to OpenMX Ver. 3.9.23
Copyright (C), 2002-2019, T. Ozaki
OpenMX comes with ABSOLUTELY NO WARRANTY.
This is free software, and you are welcome to
redistribute it under the constitution of the GNU-GPL.
*******************************************************
*******************************************************
<Input_std> Your input file was normally read.
<Input_std> The system includes 2 species and 5 atoms.
*******************************************************
PAO and VPS
*******************************************************
<SetPara_DFT> PAOs of species H were normally found.
<SetPara_DFT> PAOs of species C were normally found.
<SetPara_DFT> VPSs of species H were normally found.
H_PBE19.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
<SetPara_DFT> VPSs of species C were normally found.
C_PBE19.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
*******************************************************
Fourier transform of PAO and projectors of VNL
*******************************************************
<FT_PAO> Fourier transform of pseudo atomic orbitals
<FT_NLP> Fourier transform of non-local projectors
<FT_ProExpn_VNA> Fourier transform of VNA separable projectors
<FT_VNA> Fourier transform of VNA potentials
<FT_ProductPAO> Fourier transform of product of PAOs
*******************************************************
Allocation of atoms to processors at MD_iter= 1
*******************************************************
proc = 0 # of atoms= 1 estimated weight= 1.00000
proc = 1 # of atoms= 1 estimated weight= 1.00000
proc = 2 # of atoms= 1 estimated weight= 1.00000
proc = 3 # of atoms= 1 estimated weight= 1.00000
proc = 4 # of atoms= 1 estimated weight= 1.00000
proc = 5 # of atoms= 0 estimated weight= 0.00000
proc = 6 # of atoms= 0 estimated weight= 0.00000
proc = 7 # of atoms= 0 estimated weight= 0.00000
*******************************************************
Analysis of neighbors and setting of grids
*******************************************************
TFNAN= 20 Average FNAN= 4.00000
TSNAN= 0 Average SNAN= 0.00000
<truncation> CpyCell= 1 ct_AN= 1 FNAN SNAN 4 0
<truncation> CpyCell= 1 ct_AN= 2 FNAN SNAN 4 0
<truncation> CpyCell= 1 ct_AN= 3 FNAN SNAN 4 0
<truncation> CpyCell= 1 ct_AN= 4 FNAN SNAN 4 0
<truncation> CpyCell= 1 ct_AN= 5 FNAN SNAN 4 0
TFNAN= 20 Average FNAN= 4.00000
TSNAN= 0 Average SNAN= 0.00000
<truncation> CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0
<truncation> CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0
<truncation> CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0
<truncation> CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0
<truncation> CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0
TFNAN= 20 Average FNAN= 4.00000
TSNAN= 0 Average SNAN= 0.00000
<truncation> CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0
<truncation> CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0
<truncation> CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0
<truncation> CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0
<truncation> CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0
<Check_System> The system is molecule.
lattice vectors (bohr)
A = 18.897259885789, 0.000000000000, 0.000000000000
B = 0.000000000000, 18.897259885789, 0.000000000000
C = 0.000000000000, 0.000000000000, 18.897259885789
reciprocal lattice vectors (bohr^-1)
RA = 0.332491871581, 0.000000000000, 0.000000000000
RB = 0.000000000000, 0.332491871581, 0.000000000000
RC = 0.000000000000, 0.000000000000, 0.332491871581
Grid_Origin -9.300995100037 -9.300995100037 -9.300995100037
Cell_Volume = 6748.333037104149 (Bohr^3)
GridVol = 0.025742847584 (Bohr^3)
Grid_Origin -9.300995100037 -9.300995100037 -9.300995100037
Cell_Volume = 6748.333037104149 (Bohr^3)
GridVol = 0.025742847584 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A = 18.897259885789, 0.000000000000, 0.000000000000
B = 0.000000000000, 18.897259885789, 0.000000000000
C = 0.000000000000, 0.000000000000, 18.897259885789
reciprocal lattice vectors (bohr^-1)
RA = 0.332491871581, 0.000000000000, 0.000000000000
RB = 0.000000000000, 0.332491871581, 0.000000000000
RC = 0.000000000000, 0.000000000000, 0.332491871581
Required cutoff energy (Ryd) for 3D-grids = 120.0000
Used cutoff energy (Ryd) for 3D-grids = 113.2041, 113.2041, 113.2041
Num. of grids of a-, b-, and c-axes = 64, 64, 64
Grid_Origin -9.300995100037 -9.300995100037 -9.300995100037
Cell_Volume = 6748.333037104149 (Bohr^3)
GridVol = 0.025742847584 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
gtv_a = 0.295269685715, 0.000000000000, 0.000000000000
gtv_b = 0.000000000000, 0.295269685715, 0.000000000000
gtv_c = 0.000000000000, 0.000000000000, 0.295269685715
|gtv_a| = 0.295269685715
|gtv_b| = 0.295269685715
|gtv_c| = 0.295269685715
Num. of grids overlapping with atom 1 = 20336
Num. of grids overlapping with atom 2 = 20346
Num. of grids overlapping with atom 3 = 20346
Num. of grids overlapping with atom 4 = 20346
Num. of grids overlapping with atom 5 = 20346
*******************************************************
SCF calculation at MD = 1
*******************************************************
<MD= 1> Calculation of the overlap matrix
<MD= 1> Calculation of the nonlocal matrix
<MD= 1> Calculation of the VNA projector matrix
******************* MD= 1 SCF= 1 *******************
<Poisson> Poisson's equation using FFT...
<Cluster> Solving the eigenvalue problem...
1 C MulP -nan -nan sum -nan
2 H MulP -nan -nan sum -nan
3 H MulP -nan -nan sum -nan
4 H MulP -nan -nan sum -nan
5 H MulP -nan -nan sum -nan
Sum of MulP: up = -nan down = -nan
total= -nan ideal(neutral)= 8.00000
<DFT> Total Spin Moment (muB) = -nan
<DFT> Mixing_weight= 0.200000000000
<DFT> Uele = -nan dUele = 1.000000000000
<DFT> NormRD = 1.000000000000 Criterion = 0.000000000100
******************* MD= 1 SCF= 2 *******************
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Cluster> Solving the eigenvalue problem...
1 C MulP -nan -nan sum -nan
2 H MulP -nan -nan sum -nan
3 H MulP -nan -nan sum -nan
4 H MulP -nan -nan sum -nan
5 H MulP -nan -nan sum -nan
Sum of MulP: up = -nan down = -nan
total= -nan ideal(neutral)= 8.00000
<DFT> Total Spin Moment (muB) = -nan
<DFT> Mixing_weight= 0.200000000000
<DFT> Uele = -nan dUele = nan
<DFT> NormRD = nan Criterion = 0.000000000100
*******************************************************
Computational times (s) at MD = 1
*******************************************************
DFT in total = 1.62580
Set_OLP_Kin = 0.03440
Set_Nonlocal = 0.01761
Set_ProExpn_VNA = 0.08201
Set_Hamiltonian = 0.69188
Poisson = 0.33737
diagonalization = 0.09697
Mixing_DM = 0.00953
Force = 0.01528
Total_Energy = 0.05745
Set_Aden_Grid = 0.03306
Set_Orbitals_Grid = 0.00997
Set_Density_Grid = 0.13632
RestartFileDFT = 0.01717
Mulliken_Charge = 0.00432
FFT(2D)_Density = 0.00000
The calculation was terminated due to the illegal SCF calculation.
```
There are full of `nan` and wrong output, and there are no information on internet I can found.
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Re: Build openmx-3.962 with AOCC compiler error