[RMCProfile-users] RMCprofile does not start under Linux

Tue Aug 18 18:29:44 BST 2020

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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