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NWChem: Open Source High-Performance Computational Chemistry
Home Page: http://www.nwchem-sw.org
License: Other
This project forked from nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
Home Page: http://www.nwchem-sw.org
License: Other
follow this tutorial:
https://github.com/hpc-app/nwchem/wiki/Compile-NWChem-on-Ubuntu
I want to compile nwchem in docker.
docker environment:
Rocm:1.9.307
ubuntu-16.04
I have already set HCC_HOME=/opt/rocm/hcc HSA_PATH=/opt/rocm/hsa HIP_PATH=/opt/rocm/hip
when I execute the last command: make -j24 . the errors shows as follows:
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function set_dev_mem_s': (.text+0xfdd8): undefined reference to
hipMemset'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x100a5): undefined reference to
hipStreamCreate'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x100b4): undefined reference to
hipGetLastError'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x100bb): undefined reference to
hipGetErrorString'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x10129): undefined reference to
hipMemcpy'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x10138): undefined reference to
hipGetLastError'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x1013f): undefined reference to
hipGetErrorString'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x10194): undefined reference to
hipMemcpy'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x101a3): undefined reference to
hipGetLastError'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x101aa): undefined reference to
hipGetErrorString'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x104ac): undefined reference to
hipGetLastError'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x104cb): undefined reference to
hipGetErrorString'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x1050d): undefined reference to
hipDeviceSynchronize'
/root/nwchem/lib/LINUX64/libtce.a(sd_t_total.o): In function sd_t_s1_1_cuda': (.text+0x10546): undefined reference to
hipStreamDestroy'
What should I do to solve this problem?
OpenMPI:
np>1 can't start CCSD(T) GPU stage
np>10 no output at all
MPICH, Intel MPI:
np>1 is OK
np>10 has output but error exit
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