[RMCProfile-users] RMCprofile does not start under Linux

[Yuanpeng Zhang]

Hi Tomasz,

I just uploaded the new package compiled with a virtual Manjaro 19 machine. I tested the package both within Manjaro itself and an external ubuntu machine. Both seem to be working fine. Could you please proceed to our sourceforge page to download the new package and try again to see whether you still have issues? Let me know if any further issues.

Cheers,
yuanpeng

--
Dr. Yuanpeng Zhang
Computational Instrument Scientist
Oak Ridge National Laboratory (ORNL)
On 8/18/2020 2:29:55 PM, Stawski, Tomasz <tomasz.stawski at bam.de> wrote:
Fantastic thanks. The "problem" with Manjaro is that it always have the
newest versions of packages, because it is a rolling distro.

On Tue, 2020-08-18 at 13:29 -0400, Yuanpeng Zhang wrote:
> Hi Tomasz,
>
> I set up a virtual machine for Manjaro 19 and was able to reproduce
> your error (which actually is not causing any issue on Ubuntu that I
> have been testing the codes on).
>
> Will look into the issue and get back to you soon.
>
> Cheers,
> yuanpeng
>
> --
> Dr. Yuanpeng Zhang
> Computational Instrument Scientist
> Oak Ridge National Laboratory (ORNL)
> > On 8/18/2020 5:08:08 AM, Stawski, Tomasz via rmcprofile-users
> > rmcprofile-users at shadow.nd.rl.ac.uk> wrote:
> >
> > Dear all,
> >
> > I am trying to setup RMCprofile under the current version of
> > Manjaro
> > Linux, and it does not function. I can go through the regular set
> > up
> > processes without issues:
> >
> > input: ./RMCProfile_setup_no_term
> >
> > output: Welcome to RMCProfile version 6.7.7, please use this window
> > to
> > run the programs
> >
> > but when I move to the examples (the same terminal session of
> > course) I
> > am getting weird fortran errors (I think). I have up-to-date gcc
> > fortran.
> >
> > Could somebody please help me out with this?
> >
> > Cheers,
> > Tomasz
> >
> >
> > Here is the listing:
> >
> >
> > input: rmcprofile rmcsf6_190k
> >
> > output:
> >
> > Use CPU version
> >
> > -----------------------------------------------------------------
> > ----
> > -------
> >
> > RMCProfile version 6.7.7
> > ==========================
> >
> > Version type: Version with molecular constraints and EXAFS
> > Version date: May-18-2020
> > Release notes: Robust XRAY implementation; automatic weights
> > adjustment
> > Using files: rmcsf6_190k
> >
> > -----------------------------------------------------------------
> > ----
> > -------
> >
> > THREADS_numbr = 8
> > THREADS_id = 4
> > THREADS_id = 1
> > THREADS_id = 3
> > THREADS_id = 6
> > THREADS_id = 5
> > THREADS_id = 0
> > THREADS_id = 2
> > THREADS_id = 7
> > No XML/CML output requested
> > Info> Read history file if present
> > Reading configuration file rmcsf6_190k.his6f
> > Info> ntypes,ni: 2
> > 54 324
> > Info> Elements in configuration:
> > S
> > F
> > Info> Number of atom types = 2
> > Info> Number of partials = 3
> > Message> Check the 'MINIMUM_DISTANCES' section
> > Message> in the '.dat' file if program stops here.
> > Message> Check the 'MAXIMUM_MOVES' section
> > Message> in the '.dat' file if program stops here.
> > Sorry, no GPU_ACCELERATOR line in file
> > Material: SF6
> > Phase: BCC
> > Sample temperature: 190K
> > Investigator: Matt
> > Info> Numbers of data sets (ngr, nsq, nfq) = 1 1 0
> > Status> Calculating partial weighting coefficients.
> > Message> Check the 'NEUTRON_COEFFICIENTS' section
> > Message> in the '.dat' file if program stops here.
> > Neutron r-space Info> Constant factor assumed to be 1.
> > Neutron r-space Info> Assuming no renormalisation of neutron PDF
> > data
> > required
> > Neutron r-space Info> RESOLUTION_CORRECTION assumed to be zero
> > Neutron r-space Info> Flags for gudrun and stog file types: F F
> > Info> Norm. exp. for neutron S(Q) file is assumed to be 0
> > Neutron q-space Info> Constant scale assumed to be 1.
> > Neutron q-space Info> Fitting offset of neutron scattering data
> > required
> > Neutron q-space Info> Assuming no renormalisation of neutron
> > scattering
> > data
> > Neutron q-space Info> Number of points for S(Q) data set 1 is 1186
> > Warning> Asked to read up to end_point 3000!
> > Neutron q-space Info> Will read all 1186 data points.
> > Neutron q-space Info> Allocated dimension of S(Q) arrays is 1186
> > Info> sumsqcoeffs,sumiqcoeffs: 0.285588 0.275930
> > Info> sumsqcoeffs,sumiqcoeffs: 0.285588 0.275930
> > Info> Number of coordination constraints assumed to be zero
> > Info> Number of average coordination number constraints assumed to
> > be
> > zero
> > Bragg Dummy Info> No Bragg dummy data to be generated.
> > Bragg Info> Will look up scattering lengths normally
> > Bragg Info> Fitted no scale of Bragg data
> > Info> No WEIGHTED_RESIDUAL line in file; traditional fit is
> > assumed
> > ...
> > Info> No FAST_BRAGG line in file; traditional fit is assumed ...
> > Info> No EXTENDED_PEAK line in file
> > Info> No magnetic scattering included
> >
> > No atom swap moves will be generated,
> > atoms will only be translated.
> >
> > Since there is no ZMOVESCALE line ZMOVESCALE=1.0
> > Made it to the start of rmca_main_code
> > Random seed is 920.00000000000000
> > about to call rmca_list
> >
> > Title of run: (Version 6f format configuration
> > file)
> >
> > Configuration contains 378 atoms of 2 types
> > Numbers of each type are:
> > 54 324
> >
> > Configuration cell vectors are: 8.8302 0.0000 0.0000
> > 0.0000 8.8315 0.0000
> > 0.0000 0.0000 8.8315
> >
> > Number density is 0.068606 atoms per cubic Angstrom
> >
> > Cut offs in partial g(r)'s are at:
> > 1-1 4.000 Angstrom
> > 1-2 1.200 Angstrom
> > 2-2 1.800 Angstrom
> >
> > Maximum change in any coordinate is 0.0500 A for particles of type
> > 1
> > Maximum change in any coordinate is 0.1000 A for particles of type
> > 2
> >
> > Using 441 r points spaced at 0.020 A up to 8.820 A
> >
> > Writing summary every 100 generated moves
> > Programme will run for 0.0 minutes saving every 0.0 minutes
> >
> > Fitting to 1 T(r)'s:
> >
> > Data set 1 uses points 1 to 1500 after subtraction of 0.000
> > Standard deviation is 0.0500
> > Coefficients of partials are:
> > 0.00165 0.03942 0.23486
> > Info> Faber-Ziman Coefficient = 0.27593000000000001
> >
> > Fitting to 1 S(Q)'s with constant coefficients
> >
> > Data set 1 uses points 1 to 1186 after subtraction of 0.000
> > Standard deviation is 0.0100
> > Coefficients of partials are:
> > 0.00165 0.03942 0.23486
> > Info> Faber-Ziman Coefficient = 0.27593000000000001
> >
> > There are 0 coordination constraints
> >
> > There are 0 coordination number constraints
> > back from rmca_list
> >
> > Vectors
> > 8.8301540000000003 0.0000000000000000 0.00000000000000
> > 00
> > 0.0000000000000000 8.8315049999999999 0.00000000000000
> > 00
> > 0.0000000000000000 0.0000000000000000 8.83150499999999
> > 99
> > real space cell parameters of supercell
> > 17.66031 17.66301 17.66301 90.00000 90.00000 90.
> > 00000
> >
> > Program received signal SIGILL: Illegal instruction.
> >
> > Backtrace for this error:
> > #0 0x7f76dac732da in ???
> > #1 0x7f76dac72503 in ???
> > #2 0x7f76da29a3df in ???
> > #3 0x7f76da95bba6 in ???
> > #4 0x5643937103fd in __mod_bragg_MOD_calc_coord
> > at ../main/rmcprofile_bragg.f90:1094
> > #5 0x564393800698 in __mod_rmca_MOD_rmca_main_code
> > at ../main/rmcprofile_rmca.f90:730
> > #6 0x5643936c4bb7 in rmcprofile
> > at ../main/rmcprofile.f90:1469
> > #7 0x56439368f7ee in main
> > at ../main/rmcprofile.f90:76
> > Illegal instruction (core dumped)
> >
> > _______________________________________________
> > rmcprofile-users mailing list
> > rmcprofile-users at rmcprofile.org
> > http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users
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