A17

Done:

export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/home/domain/data/prog-ripper/plumed-262-libtorch/lib/:/home/domain/data/prog-ripper/libtorch/lib:/home/domain/data/prog-ripper/lib

/home/domain/data/prog-ripper/gmx-5-dftb/bin/gmx

ldd gmx:
linux-vdso.so.1 (0x00007ffc9f3fc000)
libmpi.so.40 => /lib/x86_64-linux-gnu/libmpi.so.40 (0x00007f8da8f88000)
libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f8da8f65000)
libplumed.so => /home/domain/data/prog-ripper/plumed-262-libtorch/lib/libplumed.so (0x00007f8da8f5b000)
libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f8da8f55000)
libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f8da8d74000)
libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f8da8c23000)
libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f8da8be1000)
libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f8da8bc6000)
libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f8da89d4000)
/lib64/ld-linux-x86-64.so.2 (0x00007f8dab8e7000)
libopen-rte.so.40 => /lib/x86_64-linux-gnu/libopen-rte.so.40 (0x00007f8da891a000)
libopen-pal.so.40 => /lib/x86_64-linux-gnu/libopen-pal.so.40 (0x00007f8da886c000)
libhwloc.so.15 => /lib/x86_64-linux-gnu/libhwloc.so.15 (0x00007f8da8819000)
libplumedKernel.so => /home/domain/data/prog-ripper/plumed-262-libtorch/lib/libplumedKernel.so (0x00007f8da765f000)
libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f8da7643000)
libevent-2.1.so.7 => /lib/x86_64-linux-gnu/libevent-2.1.so.7 (0x00007f8da75ed000)
libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007f8da75e8000)
libevent_pthreads-2.1.so.7 => /lib/x86_64-linux-gnu/libevent_pthreads-2.1.so.7 (0x00007f8da75e1000)
libudev.so.1 => /lib/x86_64-linux-gnu/libudev.so.1 (0x00007f8da75b5000)
libltdl.so.7 => /lib/x86_64-linux-gnu/libltdl.so.7 (0x00007f8da75aa000)
libtorch_cpu.so => /home/domain/data/prog-ripper/libtorch/lib/libtorch_cpu.so (0x00007f8d9f68d000)
libc10.so => /home/domain/data/prog-ripper/libtorch/lib/libc10.so (0x00007f8d9f60f000)
libmpi_cxx.so.40 => /lib/x86_64-linux-gnu/libmpi_cxx.so.40 (0x00007f8d9f5f1000)
libnuma.so.1 => /lib/x86_64-linux-gnu/libnuma.so.1 (0x00007f8d9f5e2000)
librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f8d9f5d7000)
libcudart.so.11.0 => /usr/local/cuda/lib64/libcudart.so.11.0 (0x00007f8d9f352000)

можно путь для сборки tpr?
отбой, не надо. Выпадает явно раньше