Closed Cynthia-0807 closed 9 months ago
It's probably because you are comparing the double precision version of Tinker-HP GPU (dynamic.gpu binary) vs mixed precision Tinker 9. If you used the installation script by default, the mixed precision binaries of Tinker-HP should have the ".mixed" suffix.
It's probably because you are comparing the double precision version of Tinker-HP GPU (dynamic.gpu binary) vs mixed precision Tinker 9. If you used the installation script by default, the mixed precision binaries of Tinker-HP should have the ".mixed" suffix.
I did use the installtion script by default,and it generated two binary file:dynamic.gpu and dynamic.fpa. Maybe because FPA was set to 1 in file install.sh? I tried dynamic.fpa, but it reported the error:
error getting device properties 35
rank 0 Unknown device type
update getDeviceProp routine for compute capability
It's probably because you are comparing the double precision version of Tinker-HP GPU (dynamic.gpu binary) vs mixed precision Tinker 9. If you used the installation script by default, the mixed precision binaries of Tinker-HP should have the ".mixed" suffix.
I did use the installtion script by default,and it generated two binary file:dynamic.gpu and dynamic.fpa. Maybe because FPA was set to 1 in file install.sh? I tried dynamic.fpa, but it reported the error:
error getting device properties 35 rank 0 Unknown device type update getDeviceProp routine for compute capability
Sorry.I didn't login the computing node with GPU
It's probably because you are comparing the double precision version of Tinker-HP GPU (dynamic.gpu binary) vs mixed precision Tinker 9. If you used the installation script by default, the mixed precision binaries of Tinker-HP should have the ".mixed" suffix.
I did use the installtion script by default,and it generated two binary file:dynamic.gpu and dynamic.fpa. Maybe because FPA was set to 1 in file install.sh? I tried dynamic.fpa, but it reported the error:
error getting device properties 35 rank 0 Unknown device type update getDeviceProp routine for compute capability
Sorry.I didn't login the computing node with GPU
However, I used dynamic.mixed
and dynamic.fpa
,it reported the error again:
FATAL ERROR: data in PRESENT clause was not found on device 1: name=matb_lst$p host:0x861c080
file:/export/home/yqwang/software/tinker-hp/GPU/build0/nblistgpu.f build_adjacency_matrix line:1616
When I used dynamic.gpu
,it worked normally.Why?
My installation environment:
export NVHPC_DIR=/export/home/yqwang/software/hpc_sdk_21.9/Linux_x86_64/21.9
export PATH=$NVHPC_DIR/comm_libs/mpi/bin:$NVHPC_DIR/compilers/bin:$PATH
export MANPATH=$MANPATH:$NVHPC_DIR/comm_libs/mpi/man
export LD_LIBRARY_PATH=$NVHPC_DIR/math_libs/lib64:$NVHPC_DIR/compilers/lib:$LD_LIBRARY_PATH
export PATH=/export/home/yqwang/software/gcc-8.3.0/bin:$PATH
export LD_LIBRARY_PATH=/export/home/yqwang/software/gmp-6.1.0/lib:/export/home/yqwang/software/mpfr-3.1.4/lib:/export/home/yqwang/software/mpc-1.0.3/lib:/export/home/yqwang/software/gcc-8.3.0/lib:/export/home/yqwang/software/gcc-8.3.0/lib64:$LD_LIBRARY_PATH
export C_INCLUDE_PATH=/export/home/yqwang/software/gcc-8.3.0/include:$C_INCLUDE_PATH
export CPLUS_INCLUDE_PATH=/export/home/yqwang/software/gcc-8.3.0/include:$CPLUS_INCLUDE_PATH
export PATH=/export/home/yqwang/software/binutils/bin:$PATH
Hello,
Since you are using the 21.9 version, I recommend you uncomment the line 40
inside ci/install.sh, and restart the compilation.
This problem is documented inside the compiler section within the Prerequisites.md file
Hello, Since you are using the 21.9 version, I recommend you uncomment the
line 40
inside ci/install.sh, and restart the compilation. This problem is documented inside the compiler section within the Prerequisites.md file
Thanks for your help.Now it worked normally.
I tested the system containing 8398 atoms. Tinker-HP run at approximately 14 ns/day, while Tinker9 achieved a speed of 55ns/day. How to increase the speed in tinker-hp, please? My command:
mpirun -np 1 dynamic.gpu 1scy_md.xyz -k md.key 5000 2 10 4 298 1.0 > md_tinker-hp.log