Dear Gromacs Users,
I am running gromacs 2016.1 on a server. After the simulation, I want to
obtain the center of mass rdf using the following command:
gmx_mpi rdf -f prod.xtc -s prod.tpr -o rdf.xvg -com -rdf mol_com
However I got an error:
Program: gmx rdf, version 2016.1
Source file: src/gromacs/commandline/cmdlineparser.cpp (line 235)
Function: void gmx::CommandLineParser::parse(int *, char **)
Error in user input:
Invalid command-line options
Unknown command-line option -com
Unknown command-line option -rdf
I used to this command in previous versions like 4.5.5 or 5.0.4, but there
is no problem. I also tried to remove -com and -rdf flag in the command,
and than the program can calculate rdf ...
Can anyone tell me what happened? And how could I obtain center of mass rdf?
gmx_mpi version gives following information:
GROMACS version: 2016.1
Precision: single
Memory model: 64 bit
MPI library: MPI
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 32)
GPU support: disabled
SIMD instructions: AVX_256
FFT library: Intel MKL
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
....
Build OS/arch: Linux 3.10.0-229.20.1.el7.x86_64 x86_64
Build CPU vendor: Intel
Build CPU brand: Intel(R) Xeon(R) CPU E5-2650 v3 @ 2.30GHz
Build CPU family: 6 Model: 63 Stepping: 2
.....
Thank you,
Boning Wu
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