Error: More actual than formal arguments in procedure call at (1)

[samfux84]

Hi,

I am trying to compile LATTE 1.2.2 on our HPC cluster to provide it as dependency for LAMMPS. When trying to compile the code, it always fails with the error:

[ 73%] Building Fortran object CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpot_plusD.F90.o
/cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include  -O2 -g -DNDEBUG -fPIC   -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpotspline.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpotspline.F90.o
/cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include  -O2 -g -DNDEBUG -fPIC   -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/readppotD.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/readppotD.F90.o
/cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include  -O2 -g -DNDEBUG -fPIC   -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpot_plusD.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpot_plusD.F90.o
/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/cmake-3.16.5-3fujrpnymqhrlkcd67dwc2y76rve6cll/bin/cmake -E cmake_copy_f90_mod subgraph.mod CMakeFiles/latte.dir/subgraph.mod.stamp GNU
/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/bodirectprogress.F90:66.83:

L PRG_BUILD_DENSITY_T(ORTHOH_BML,BO_BML,NUMTHRESH,BNDFIL,KBT,CHEMPOT,EVALS)
                                                                           1
Error: More actual than formal arguments in procedure call at (1)
/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/bodirectprogress.F90:70.72:

     CALL PRG_BUILD_DENSITY_T0(ORTHOH_BML,BO_BML,NUMTHRESH,BNDFIL,EVALS)
                                                                        1
Error: More actual than formal arguments in procedure call at (1)
make[2]: *** [CMakeFiles/latte.dir/build.make:482: CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/bodirectprogress.F90.o] Error 1
make[2]: *** Waiting for unfinished jobs....
[ 74%] Building Fortran object CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/addqdep.F90.o
/cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include  -O2 -g -DNDEBUG -fPIC   -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/addqdep.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/addqdep.F90.o
make[2]: Leaving directory '/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/spack-build'
make[1]: *** [CMakeFiles/Makefile2:109: CMakeFiles/latte.dir/all] Error 2
make[1]: Leaving directory '/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/spack-build'
make: *** [Makefile:133: all] Error 2

I tried to compile it with GCC 4.8.5, 6.3.0 and 8.2.0 and I always get the same error.

I am using the following cmake command:

==> 'cmake' '/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/cmake' '-G' 'Unix Makefiles' '-DCMAKE_INSTALL_PREFIX:PATH=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/latte-1.2.2-qwd5jy4zfn6nqburvp7ryec3dexmkfmn' '-DCMAKE_BUILD_TYPE:STRING=RelWithDebInfo' '-DCMAKE_VERBOSE_MAKEFILE:BOOL=ON' '-DCMAKE_INSTALL_RPATH_USE_LINK_PATH:BOOL=FALSE' '-DCMAKE_INSTALL_RPATH:STRING=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/latte-1.2.2-qwd5jy4zfn6nqburvp7ryec3dexmkfmn/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/latte-1.2.2-qwd5jy4zfn6nqburvp7ryec3dexmkfmn/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openmpi-4.0.2-aefelx62suf7zios27nt4uslj6fohs7g/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/hwloc-1.11.8-vykxhhf4mwnxlrrcypvroj45y6knn6yh/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/libpciaccess-0.13.5-epnssvyis4oeev5zhwfeu32y5h232od3/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/libxml2-2.9.4-43m5fngq7rnghlwd3annnuih2h2vznzo/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/xz-5.2.3-gla7wvbtt5igzfbgwlazihdhqxz43avb/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/zlib-1.2.11-tu4n3a4rud6dtfqmgmgfrb32liysc5lu/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/numactl-2.0.12-4kubjdqlly6e7gzygbsewh7wqtoglux7/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/jdk-8u141-b15-c74zy6m2pxknjkgmr5hfkcyuomurgvpd/lib;/cluster/apps/lsf/10.1/linux2.6-glibc2.3-x86_64/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/ucx-1.6.1-hx7icir43kyx5hoaj752ixk2tuwu75kb/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/rdma-core-20-6pvihyokygwmnvkim24kwfctzaeda4qo/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/libnl-3.3.0-t7ovifx2qdgtaisiccdsxcn7ml6ufu4o/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/metis-5.1.0-iennmlkbyexvyt5labjpnf6jwh7yo4tr/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/cuda-10.1.243-7tq43deb5x4dbs4oe427w4zszno23q6r/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/rdma-core-20-6pvihyokygwmnvkim24kwfctzaeda4qo/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/lib64' '-DCMAKE_PREFIX_PATH:STRING=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openmpi-4.0.2-aefelx62suf7zios27nt4uslj6fohs7g;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/cmake-3.16.5-3fujrpnymqhrlkcd67dwc2y76rve6cll;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc' '-DBUILD_SHARED_LIBS=ON' '-DO_MPI=yes' '-DPROGRESS=yes' '-DBLAS_LIBRARIES=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc/lib/libopenblas.so' '-DLAPACK_LIBRARIES=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc/lib/libopenblas.so'

Is this a known problem? Any help is appreciated.

[samfux84]

Just tested with version 1.2.1 and I get the same error with this version

[cawkwell]

Hi Samuel, I don’t have much experience with the cmake builds of LATTE. I’m hoping that one of the other developers cc’ed on the original email will be able to help. It should be possible to build the libraries separately by hand-editing the makefiles and then linking them into LAMMPS. Let me know if the cmake experts can’t help and we can figure out an alternate way of compiling. Marc

…

-- Theoretical Division Los Alamos National Laboratory Mail Stop B221 Los Alamos, New Mexico 87545 USA 505 665 3302 From: Samuel Fux ***@***.***> Reply-To: lanl/LATTE ***@***.***> Date: Friday, May 7, 2021 at 1:56 AM To: lanl/LATTE ***@***.***> Cc: Subscribed ***@***.***> Subject: [EXTERNAL] [lanl/LATTE] Error: More actual than formal arguments in procedure call at (1) (#115) Hi, I am trying to compile LATTE 1.2.2 on our HPC cluster to provide it as dependency for LAMMPS. When trying to compile the code, it always fails with the error: [ 73%] Building Fortran object CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpot_plusD.F90.o /cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include -O2 -g -DNDEBUG -fPIC -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpotspline.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpotspline.F90.o /cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include -O2 -g -DNDEBUG -fPIC -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/readppotD.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/readppotD.F90.o /cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include -O2 -g -DNDEBUG -fPIC -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpot_plusD.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpot_plusD.F90.o /cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/cmake-3.16.5-3fujrpnymqhrlkcd67dwc2y76rve6cll/bin/cmake -E cmake_copy_f90_mod subgraph.mod CMakeFiles/latte.dir/subgraph.mod.stamp GNU /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/bodirectprogress.F90:66.83: L PRG_BUILD_DENSITY_T(ORTHOH_BML,BO_BML,NUMTHRESH,BNDFIL,KBT,CHEMPOT,EVALS) 1 Error: More actual than formal arguments in procedure call at (1) /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/bodirectprogress.F90:70.72: CALL PRG_BUILD_DENSITY_T0(ORTHOH_BML,BO_BML,NUMTHRESH,BNDFIL,EVALS) 1 Error: More actual than formal arguments in procedure call at (1) make[2]: *** [CMakeFiles/latte.dir/build.make:482: CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/bodirectprogress.F90.o] Error 1 make[2]: *** Waiting for unfinished jobs.... [ 74%] Building Fortran object CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/addqdep.F90.o /cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include -O2 -g -DNDEBUG -fPIC -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/addqdep.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/addqdep.F90.o make[2]: Leaving directory '/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/spack-build' make[1]: *** [CMakeFiles/Makefile2:109: CMakeFiles/latte.dir/all] Error 2 make[1]: Leaving directory '/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/spack-build' make: *** [Makefile:133: all] Error 2 I tried to compile it with GCC 4.8.5, 6.3.0 and 8.2.0 and I always get the same error. I am using the following cmake command: ==> 'cmake' '/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/cmake' '-G' 'Unix Makefiles' '-DCMAKE_INSTALL_PREFIX:PATH=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/latte-1.2.2-qwd5jy4zfn6nqburvp7ryec3dexmkfmn' '-DCMAKE_BUILD_TYPE:STRING=RelWithDebInfo' '-DCMAKE_VERBOSE_MAKEFILE:BOOL=ON' '-DCMAKE_INSTALL_RPATH_USE_LINK_PATH:BOOL=FALSE' '-DCMAKE_INSTALL_RPATH:STRING=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/latte-1.2.2-qwd5jy4zfn6nqburvp7ryec3dexmkfmn/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/latte-1.2.2-qwd5jy4zfn6nqburvp7ryec3dexmkfmn/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openmpi-4.0.2-aefelx62suf7zios27nt4uslj6fohs7g/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/hwloc-1.11.8-vykxhhf4mwnxlrrcypvroj45y6knn6yh/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/libpciaccess-0.13.5-epnssvyis4oeev5zhwfeu32y5h232od3/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/libxml2-2.9.4-43m5fngq7rnghlwd3annnuih2h2vznzo/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/xz-5.2.3-gla7wvbtt5igzfbgwlazihdhqxz43avb/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/zlib-1.2.11-tu4n3a4rud6dtfqmgmgfrb32liysc5lu/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/numactl-2.0.12-4kubjdqlly6e7gzygbsewh7wqtoglux7/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/jdk-8u141-b15-c74zy6m2pxknjkgmr5hfkcyuomurgvpd/lib;/cluster/apps/lsf/10.1/linux2.6-glibc2.3-x86_64/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/ucx-1.6.1-hx7icir43kyx5hoaj752ixk2tuwu75kb/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/rdma-core-20-6pvihyokygwmnvkim24kwfctzaeda4qo/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/libnl-3.3.0-t7ovifx2qdgtaisiccdsxcn7ml6ufu4o/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/metis-5.1.0-iennmlkbyexvyt5labjpnf6jwh7yo4tr/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/cuda-10.1.243-7tq43deb5x4dbs4oe427w4zszno23q6r/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/rdma-core-20-6pvihyokygwmnvkim24kwfctzaeda4qo/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/lib64' '-DCMAKE_PREFIX_PATH:STRING=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openmpi-4.0.2-aefelx62suf7zios27nt4uslj6fohs7g;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/cmake-3.16.5-3fujrpnymqhrlkcd67dwc2y76rve6cll;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc' '-DBUILD_SHARED_LIBS=ON' '-DO_MPI=yes' '-DPROGRESS=yes' '-DBLAS_LIBRARIES=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc/lib/libopenblas.so' '-DLAPACK_LIBRARIES=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc/lib/libopenblas.so' Is this a known problem? Any help is appreciated. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub<#115>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AFNZW56HI7WHZ3WQXS7NYW3TMOMJNANCNFSM44JHIX2Q>.

[cnegre]

Hi Samuel, You should use the "makefile.CHOICES" file to compile without cmake. Try first to set PROGRESS= OFF to make sure that you can compile Latte without the libraries. After making sure Latte compiles and runs try to do the same with BML and PROGRESS if you want to use the libraries. Let us know how it goes

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On Fri, May 7, 2021, 1:56 AM Samuel Fux ***@***.***> wrote: Hi, I am trying to compile LATTE 1.2.2 on our HPC cluster to provide it as dependency for LAMMPS. When trying to compile the code, it always fails with the error: [ 73%] Building Fortran object CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpot_plusD.F90.o /cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include -O2 -g -DNDEBUG -fPIC -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpotspline.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpotspline.F90.o /cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include -O2 -g -DNDEBUG -fPIC -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/readppotD.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/readppotD.F90.o /cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include -O2 -g -DNDEBUG -fPIC -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpot_plusD.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/pairpot_plusD.F90.o /cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/cmake-3.16.5-3fujrpnymqhrlkcd67dwc2y76rve6cll/bin/cmake -E cmake_copy_f90_mod subgraph.mod CMakeFiles/latte.dir/subgraph.mod.stamp GNU /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/bodirectprogress.F90:66.83: L PRG_BUILD_DENSITY_T(ORTHOH_BML,BO_BML,NUMTHRESH,BNDFIL,KBT,CHEMPOT,EVALS) 1 Error: More actual than formal arguments in procedure call at (1) /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/bodirectprogress.F90:70.72: CALL PRG_BUILD_DENSITY_T0(ORTHOH_BML,BO_BML,NUMTHRESH,BNDFIL,EVALS) 1 Error: More actual than formal arguments in procedure call at (1) make[2]: *** [CMakeFiles/latte.dir/build.make:482: CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/bodirectprogress.F90.o] Error 1 make[2]: *** Waiting for unfinished jobs.... [ 74%] Building Fortran object CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/addqdep.F90.o /cluster/apps/spack/lib/spack/env/gcc/gfortran -DDBCSR_OFF -DDOUBLEPREC -DGPUOFF -DMPI_OFF -DPROGRESSON -DXSYEV -Dlatte_EXPORTS -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/include -I/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/include -O2 -g -DNDEBUG -fPIC -cpp -c /dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/addqdep.F90 -o CMakeFiles/latte.dir/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/src/addqdep.F90.o make[2]: Leaving directory '/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/spack-build' make[1]: *** [CMakeFiles/Makefile2:109: CMakeFiles/latte.dir/all] Error 2 make[1]: Leaving directory '/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/spack-build' make: *** [Makefile:133: all] Error 2 I tried to compile it with GCC 4.8.5, 6.3.0 and 8.2.0 and I always get the same error. I am using the following cmake command: ==> 'cmake' '/dev/shm/spackapps/spack-stage/spack-stage-G5kA9f/lanl-LATTE-d4b5b71/cmake' '-G' 'Unix Makefiles' '-DCMAKE_INSTALL_PREFIX:PATH=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/latte-1.2.2-qwd5jy4zfn6nqburvp7ryec3dexmkfmn' '-DCMAKE_BUILD_TYPE:STRING=RelWithDebInfo' '-DCMAKE_VERBOSE_MAKEFILE:BOOL=ON' '-DCMAKE_INSTALL_RPATH_USE_LINK_PATH:BOOL=FALSE' '-DCMAKE_INSTALL_RPATH:STRING=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/latte-1.2.2-qwd5jy4zfn6nqburvp7ryec3dexmkfmn/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/latte-1.2.2-qwd5jy4zfn6nqburvp7ryec3dexmkfmn/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openmpi-4.0.2-aefelx62suf7zios27nt4uslj6fohs7g/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/hwloc-1.11.8-vykxhhf4mwnxlrrcypvroj45y6knn6yh/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/libpciaccess-0.13.5-epnssvyis4oeev5zhwfeu32y5h232od3/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/libxml2-2.9.4-43m5fngq7rnghlwd3annnuih2h2vznzo/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/xz-5.2.3-gla7wvbtt5igzfbgwlazihdhqxz43avb/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/zlib-1.2.11-tu4n3a4rud6dtfqmgmgfrb32liysc5lu/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/numactl-2.0.12-4kubjdqlly6e7gzygbsewh7wqtoglux7/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/jdk-8u141-b15-c74zy6m2pxknjkgmr5hfkcyuomurgvpd/lib;/cluster/apps/lsf/10.1/linux2.6-glibc2.3-x86_64/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/ucx-1.6.1-hx7icir43kyx5hoaj752ixk2tuwu75kb/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/rdma-core-20-6pvihyokygwmnvkim24kwfctzaeda4qo/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/libnl-3.3.0-t7ovifx2qdgtaisiccdsxcn7ml6ufu4o/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/metis-5.1.0-iennmlkbyexvyt5labjpnf6jwh7yo4tr/lib;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/cuda-10.1.243-7tq43deb5x4dbs4oe427w4zszno23q6r/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/rdma-core-20-6pvihyokygwmnvkim24kwfctzaeda4qo/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud/lib64;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/bml-1.3.1-njkttijxcxxy7wm6rpctxzgnqo7ohocu/lib64' '-DCMAKE_PREFIX_PATH:STRING=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openmpi-4.0.2-aefelx62suf7zios27nt4uslj6fohs7g;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/cmake-3.16.5-3fujrpnymqhrlkcd67dwc2y76rve6cll;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/qmd-progress-1.1.0-7bmae654fxh5jvknymanrypqeynltlud;/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc' '-DBUILD_SHARED_LIBS=ON' '-DO_MPI=yes' '-DPROGRESS=yes' '-DBLAS_LIBRARIES=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc/lib/libopenblas.so' '-DLAPACK_LIBRARIES=/cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/openblas-0.3.7-j4mrhyjveh4c4eaq4khmbjxhrxdrrwoc/lib/libopenblas.so' Is this a known problem? Any help is appreciated. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#115>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AD2CLNJ2TEGZJSTEYH4NNMLTMOMJLANCNFSM44JHIX2Q> .

[jmohdyusof]

Based on the actual error message, I tried to find the definition of those functions, and I cannot see them anywhere, only the calls to the function. Where are they actually defined?

[mewall]

I remember seeing this error when building the QM/MM code on summit. I think it's calling a progress function that has fewer arguments than LATTE is trying to call with. The extra one didn't seem important in our case.

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________________________________ From: Jamal Mohd-Yusof ***@***.***> Sent: Saturday, May 8, 2021 4:12:19 AM To: lanl/LATTE Cc: Subscribed Subject: [EXTERNAL] Re: [lanl/LATTE] Error: More actual than formal arguments in procedure call at (1) (#115) Based on the actual error message, I tried to find the definition of those functions, and I cannot see them anywhere, only the calls to the function. Where are they actually defined? — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub<#115 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AA67VEJ7ZZ7RDJFHLGNWOILTMQGOHANCNFSM44JHIX2Q>.

[jmohdyusof]

Yeah, my point was people keep commenting on cmake build and versions when the error is exactly as stated, that the routine is being called with too many arguments. As I said, I can't find the definition of the function to check.

[jmohdyusof]

Well, I found them defined (all in lower case) in qmd-progress/src/prg_densitymatrix_mod.F90:

subroutine prg_build_density_T0(ham_bml, rho_bml, threshold, bndfil, eigenvalues_out)
subroutine prg_build_density_T(ham_bml, rho_bml, threshold, bndfil, kbt, ef, eigenvalues_out)

The number of arguments appear to be correct, so perhaps the versions of LATTE and PROGRESS-BML are out of sync?

[mewall]

Following up on this, it looks like the user is installing via spack. I see a spack package script for latte here https://fossies.org/linux/spack/var/spack/repos/builtin/packages/latte/package.py and one for qml-progress here https://fossies.org/linux/spack/var/spack/repos/builtin/packages/qmd-progress/package.py There are a few possibilities for qml-progress as well as for latte, so perhaps it's necessary to select a different qml-progress version when installing that package.

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________________________________ From: Jamal Mohd-Yusof ***@***.***> Sent: Saturday, May 8, 2021 8:29:48 AM To: lanl/LATTE Cc: Wall, Michael E; Comment Subject: [EXTERNAL] Re: [lanl/LATTE] Error: More actual than formal arguments in procedure call at (1) (#115) Well, I found them defined (all in lower case) in qmd-progress/src/prg_densitymatrix_mod.F90: subroutine prg_build_density_T0(ham_bml, rho_bml, threshold, bndfil, eigenvalues_out) subroutine prg_build_density_T(ham_bml, rho_bml, threshold, bndfil, kbt, ef, eigenvalues_out) The number of arguments appear to be correct, so perhaps the versions of LATTE and PROGRESS-BML are out of sync? — You are receiving this because you commented. Reply to this email directly, view it on GitHub<#115 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AA67VEP45HWUJ7E2G4Y6FI3TMRETZANCNFSM44JHIX2Q>.

[samfux84]

Hi,

Thank you for your replies. The user that requested the LAMMPS installation informed me, that he does not explicitely require the LATTE package. You can therefore close this issue.

If LATTE requires a particular version of qml-progress, then it would be nice if this is mentioned in the documentation.

Best regards

[jmohdyusof]

For reference, the versions of the code I was looking at were from the LATTE_SUPER git repository which includes compatible versions of LATTE, bml, lammps and qmd-progress