[RMCProfile-users] RMCprofile does not start under Linux

Tue Aug 18 09:34:07 BST 2020

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)