[RMCProfile-users] RMCprofile does not start under Linux

Tue Aug 18 19:29:54 BST 2020

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) 
> > 
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