[gmx-users] Regarding precision in gromacs
Dilip H N
cy16f01.dilip at nitk.edu.in
Sun Jul 16 19:39:22 CEST 2017
Hello,
i have installed gromacs 2016.2, and in the command line if i type gmx
--version i am getting as:-
GROMACS version: 2016.2
Precision: single
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 32)
GPU support: disabled
SIMD instructions: AVX2_256
FFT library: fftw-3.3.3-sse2-avx
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
Built on: Sun Jul 16 13:28:27 IST 2017
Built by: root at DILIP [CMAKE]
Build OS/arch: Linux 3.13.0-24-generic x86_64
Build CPU vendor: Intel
Build CPU brand: Intel(R) Core(TM) i7-4770 CPU @ 3.40GHz
Build CPU family: 6 Model: 60 Stepping: 3
Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf
mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2
sse3 sse4.1 sse4.2 ssse3 tdt x2apic
C compiler: /usr/bin/gcc GNU 4.8.4
C compiler flags: -march=core-avx2 -O3 -DNDEBUG -funroll-all-loops
-fexcess-precision=fast
C++ compiler: /usr/bin/c++ GNU 4.8.4
C++ compiler flags: -march=core-avx2 -std=c++0x -O3 -DNDEBUG
-funroll-all-loops -fexcess-precision=fast
My doubt is tht how does the precision have any effect on the
simulation..?? and how can i convert/make the gromacs version tht i have
installed(2016.2), from single precision to double precision...?? what are
the commands tht i need to give ...??
Thank you...
--
With Best Regards,
DILIP.H.N
Ph.D Student
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