[gmx-users] SIMD for gmx and sudden break in MDRUN

[kalpana]

Hi everyone,

I installed gromacs with following configuration still my am getting
suggestion mentioned bellow during mdrun. I used previous following command
to restart. I used to use command (gmx mdrun md_0_1.tpr -deffnm md_0_1 -cpi
md_0_1.cpt -append)  at sudden power breakdown. But it gives error. So
given the situation, I have two questions:
Q1. how to update configuration after installation as re-installation
didn't help in this case.
Q2. what is the difference between in both these two commands, I used one
year back at the time of sudden break. Now I have forgotten and both are
giving error.
       gmx mdrun md_0_1.tpr -deffnm md_0_1 -cpi md_0_1.cpt -append
       gmx mdrun deffnm -s md_0_1.tpr -cpi md_0_1.cpt -append


*Cmake configuration*
sudo cmake .. -DGMX_BUILD_OWN_FFTW=OFF -DREGRESSIONTEST_DOWNLOAD=OFF
-DCMAKE_C_COMPILER=gcc -DGMX_MPI=on -DGMX_USE_RDTSCP=ON -DGMX_GPU=on
-DGMX_SIMD=AVX2_256 -DGMX_FFT_LIBRARY=fftw3
-DREGRESSIONTEST_PATH=/gromacs/regressiontests-2019.3

*Suggestion during MDRUN*
Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see
log).
The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake
option.
Reading file em.tpr, VERSION 2019.3 (single precision)

Thanks & best regards,
Kalpana