genesis-release-r-ccs / genesis

Source, test set, and document for Molecular Dynamics software, GENESIS.

genesis-2.1.3

Source code for genesis 2.1.3 Please see GENESIS website

genesis's Issues

Unable to install

**During installation encountered by following issues.

Probably fortran issue @argument mismatch issue. how to resolve this problem?**

(base) shuvadip@shuvadip:~/Downloads/genesis-2.1.2$ ./configure --enable-single --enable-gpu

24 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads

ptxas info : Used 62 registers, 564 bytes cmem[0], 12 bytes cmem[2]
ptxas info : Compiling entry function '_Z56kern_compute_energy_nonbond_table_linear_univ_energy_sumPdPKdiiii' for 'sm_62'
ptxas info : Function properties for _Z56kern_compute_energy_nonbond_table_linear_univ_energy_sumPdPKdiiii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 30 registers, 1280 bytes smem, 352 bytes cmem[0]
ptxas info : Compiling entry function
mpif90 -I. -I../../src -I../lib -O3 -ffast-math -march=native -ffree-line-length-none -fallow-argument-mismatch -fopenmp -c sp_enefunc_table.f90
mpif90 -I. -I../../src -I../lib -O3 -ffast-math -march=native -ffree-line-length-none -fallow-argument-mismatch -fopenmp -c sp_grest_energy.f90
mpif90 -I. -I../../src -I../lib -O3 -ffast-math -march=native -ffree-line-length-none -fallow-argument-mismatch -fopenmp -c sp_fep_energy.f90
mpif90 -I. -I../../src -I../lib -O3 -ffast-math -march=native -ffree-line-length-none -fallow-argument-mismatch -fopenmp -c sp_domain.f90
cpp -traditional-cpp -traditional -DHAVE_CONFIG_H sp_enefunc_charmm.fpp sp_enefunc_charmm.f90
mpif90 -I. -I../../src -I../lib -O3 -ffast-math -march=native -ffree-line-length-none -fallow-argument-mismatch -fopenmp -c sp_enefunc_charmm.f90
cpp -traditional-cpp -traditional -DHAVE_CONFIG_H sp_alchemy.fpp sp_alchemy.f90
mpif90 -I. -I../../src -I../lib -O3 -ffast-math -march=native -ffree-line-length-none -fallow-argument-mismatch -fopenmp -c sp_alchemy.f90
cpp -traditional-cpp -traditional -DHAVE_CONFIG_H sp_fep_topology.fpp sp_fep_topology.f90
mpif90 -I. -I../../src -I../lib -O3 -ffast-math -march=native -ffree-line-length-none -fallow-argument-mismatch -fopenmp -c sp_fep_topology.f90
../lib/lib.a -fopenmp -llapack -lblas -L/usr/local/cuda-11.8/lib64 -lcudart -lstdc++
make[4]: Leaving directory '/home/shuvadip/Downloads/genesis-2.1.2/src/spdyn'
make[3]: Leaving directory '/home/shuvadip/Downloads/genesis-2.1.2/src/spdyn'
make[3]: Entering directory '/home/shuvadip/Downloads/genesis-2.1.2/src'
make[3]: Leaving directory '/home/shuvadip/Downloads/genesis-2.1.2/src'
make[2]: Leaving directory '/home/shuvadip/Downloads/genesis-2.1.2/src'
make[1]: Leaving directory '/home/shuvadip/Downloads/genesis-2.1.2/src'
make[1]: Entering directory '/home/shuvadip/Downloads/genesis-2.1.2'
make[1]: Nothing to be done for 'all-am'.
make[1]: Leaving directory '/home/shuvadip/Downloads/genesis-2.1.2'