[CP2K-user] [CP2K:20600] CP2K 2024.2 Compilation Error
Steven Turner
steven.t103 at gmail.com
Thu Aug 22 10:35:46 UTC 2024
Hi All,
I'm attempting to compile CP2K 2024.2 from source and getting the following
errors after running the make command regarding dbcsr, full errors are as
shown in the out.log file:
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_type' structure
make[4]: *** [dbcsr_tensor_types.o] Error 1
make[3]: *** [libdbcsr] Error 2
make[2]: *** [dbcsr] Error 2
make[2]: *** Waiting for unfinished jobs....
make[1]: *** [psmp] Error 2
make: *** [all] Error 2
My workflow was simply:
cd tools/toolchain/
./install_cp2k_toolchain.sh --with-libxsmm=install --with-fftw=install
--with-libint=no --with-scalapack=install --with-elpa=no --with-libxc=no
--with-sirius=no --with-cosma=no --with-plumed=no
cd ../..
cp tools/toolchain/install/arch/* arch/.
make -j 10
Any assistance or ideas of what is causing the error is much appreciated.
Many Thanks
Steven
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Discovering programs ...
make -C /mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr -f /mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/build_dbcsr/Makefile \
ARCHFILE=/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/arch/local.psmp \
LIBDIR=/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/lib/local/psmp/exts/dbcsr \
OBJDIR=/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/obj/local/psmp/exts/dbcsr \
USE_ACCEL="" \
ACC="" \
ACCFLAGS=""
Removing stale archives for psmp ...
Resolving dependencies for psmp ...
Removing stale archives ...
Resolving dependencies ...
/usr/bin/env python3 /mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F dbcsr_tensor_types.F90
/local/software/openmpi/4.1.1/gcc/bin/mpifort -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops -I/local/software/openmpi/4.1.1/gcc/include -pthread -I'/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/tools/toolchain/install/openblas-0.3.27/include' -I'/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/tools/toolchain/install/fftw-3.3.10/include' -I'/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/tools/toolchain/install/libgrpp-main-20231225/include' -I'/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/tools/toolchain/install/libxsmm-1.17/include' -I/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/tools/toolchain/install/spglib-2.3.1/include -fbacktrace -ffree-form -fimplicit-none -std=f2008 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__MPI_F08 -D__FFTW3 -D__LIBGRPP -D__parallel -D__SPGLIB -D__LIBVORI -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_tensor_types.F\"" -I'/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/' -I'/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src' dbcsr_tensor_types.F90
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:27:7:
27 | USE dbcsr_tas_base, ONLY: &
| 1
Error: Invalid initialization expression for ALLOCATABLE component 'tas_split_info' in structure constructor at (1)
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:27:7:
27 | USE dbcsr_tas_base, ONLY: &
| 1
Error: Invalid initialization expression for ALLOCATABLE component 'tas_split_info' in structure constructor at (1)
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:696:23:
696 | dist%pgrid = pgrid_prv
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_distribution_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:740:53:
740 | CALL dbcsr_t_pgrid_destroy(dist%pgrid)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_distribution_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:743:53:
743 | CALL dbcsr_t_pgrid_destroy(dist%pgrid, keep_comm=.TRUE.)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_distribution_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:771:39:
771 | dbcsr_t_distribution%pgrid = tensor%pgrid
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_distribution_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:839:49:
839 | CALL mp_environ_pgrid(dist_new%pgrid, pdims, task_coor)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_distribution_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:879:25:
879 | tensor%pgrid = dist_new%pgrid
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:980:28:
980 | tensor%pgrid = tensor_in%pgrid
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1097:55:
1097 | CALL dbcsr_t_pgrid_destroy(tensor%pgrid)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1102:55:
1102 | CALL dbcsr_t_pgrid_destroy(tensor%pgrid, keep_comm=.TRUE.)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1382:79:
1382 | CALL dbcsr_t_distribution_new_expert(dist_out, dist_in%pgrid, map1_2d, map2_2d, ${varlist("dist", nmax=ndim)}$)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_distribution_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1382:79:
1382 | CALL dbcsr_t_distribution_new_expert(dist_out, dist_in%pgrid, map1_2d, map2_2d, ${varlist("dist", nmax=ndim)}$)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_distribution_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1382:79:
1382 | CALL dbcsr_t_distribution_new_expert(dist_out, dist_in%pgrid, map1_2d, map2_2d, ${varlist("dist", nmax=ndim)}$)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_distribution_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1382:79:
1382 | CALL dbcsr_t_distribution_new_expert(dist_out, dist_in%pgrid, map1_2d, map2_2d, ${varlist("dist", nmax=ndim)}$)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_distribution_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1474:89:
1474 | IF (PRESENT(my_ploc) .OR. PRESENT(pdims)) CALL mp_environ_pgrid(tensor%pgrid, pdims_tmp, my_ploc_tmp)
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_type' structure
/mainfs/scratch/sct1g15/software/gromacs_cp2k_plumed/cp2k-2024.2/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1607:33:
1607 | nproc = tensor%pgrid%nproc
| 1
Error: 'pgrid' at (1) is not a member of the 'dbcsr_t_type' structure
make[4]: *** [dbcsr_tensor_types.o] Error 1
make[3]: *** [libdbcsr] Error 2
make[2]: *** [dbcsr] Error 2
make[2]: *** Waiting for unfinished jobs....
make[1]: *** [psmp] Error 2
make: *** [all] Error 2
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