wangy2014
commented
1 year ago How did you install the code? Which compiler and MPI library are you using? If your job produced an o_n000000_CuZn file, what is the last message saying in the file?
Closed KylinGuo closed 1 year ago
wangy2014
commented
1 year ago How did you install the code? Which compiler and MPI library are you using? If your job produced an o_n000000_CuZn file, what is the last message saying in the file?
wangy2014
commented
1 year ago The compiler you are using is a bit old. To find out what is causing the problem, you may edit architectures/linux-intel-nogpu file and set "FFLAGS = -I. -O3 -CB -CU -traceback -ftrapuv -fpe0 -ftz -fp-stack-check". After you finish the change, type "make clean" to delete all the binary files produced in the previous compilation. Once this is done, you can rebuild the code by executing "make linux-intel-nogpu" and then "make install". After the code is recompiled, you may run the test again. The job will crash, but will give you detailed information on what part of the code is causing the crash. One I know the information, I might be able to tell how to avoid or fix the problem.
KylinGuo
commented
1 year ago Dear Wang, I plan to use intel fortran compiler, Intel MKL and Intel MPI, so I first load the Intel environment via source /hpc/software/intel/ps2018/parallel_studio_xe_2018.4.057/bin/psxevars.sh intel64, and It says
$ source /hpc/software/intel/ps2018/parallel_studio_xe_2018.4.057/bin/psxevars.sh intel64
Intel(R) Parallel Studio XE 2018 Update 4 for Linux*
Copyright (C) 2009-2018 Intel Corporation. All rights reserved.
$ ifort -V
Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
Copyright (C) 1985-2018 Intel Corporation. All rights reserved.
$ mpiifort -V
Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
Copyright (C) 1985-2018 Intel Corporation. All rights reserved.
$ mpirun -V
Intel(R) MPI Library for Linux* OS, Version 2018 Update 4 Build 20180823 (id: 18555)
Copyright 2003-2018 Intel Corporation.And then I run the following commands to build the code
$ make linux-intel-nogpu
$ make installThe compiler you are using is a bit old. To find out what is causing the problem, you may edit architectures/linux-intel-nogpu file and set "FFLAGS = -I. -O3 -CB -CU -traceback -ftrapuv -fpe0 -ftz -fp-stack-check". After you finish the change, type "make clean" to delete all the binary files produced in the previous compilation. Once this is done, you can rebuild the code by executing "make linux-intel-nogpu" and then "make install". After the code is recompiled, you may run the test again. The job will crash, but will give you detailed information on what part of the code is causing the crash. One I know the information, I might be able to tell how to avoid or fix the problem.
Dear Wang, I plan to use intel fortran compiler, Intel MKL and Intel MPI, so I first load the Intel environment via
source /hpc/software/intel/ps2018/parallel_studio_xe_2018.4.057/bin/psxevars.sh intel64, and It says$ source /hpc/software/intel/ps2018/parallel_studio_xe_2018.4.057/bin/psxevars.sh intel64 Intel(R) Parallel Studio XE 2018 Update 4 for Linux* Copyright (C) 2009-2018 Intel Corporation. All rights reserved. $ ifort -V Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823 Copyright (C) 1985-2018 Intel Corporation. All rights reserved. $ mpiifort -V Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823 Copyright (C) 1985-2018 Intel Corporation. All rights reserved. $ mpirun -V Intel(R) MPI Library for Linux* OS, Version 2018 Update 4 Build 20180823 (id: 18555) Copyright 2003-2018 Intel Corporation.And then I run the following commands to build the code
$ make linux-intel-nogpu $ make install
KylinGuo
commented
1 year ago Dear Wang, thank you! I will try this and I am looking forward to use MuST. I am not familiar with markdown. so I am sorry for the previous dirty page.
KylinGuo
commented
1 year ago The compiler you are using is a bit old. To find out what is causing the problem, you may edit architectures/linux-intel-nogpu file and set "FFLAGS = -I. -O3 -CB -CU -traceback -ftrapuv -fpe0 -ftz -fp-stack-check". After you finish the change, type "make clean" to delete all the binary files produced in the previous compilation. Once this is done, you can rebuild the code by executing "make linux-intel-nogpu" and then "make install". After the code is recompiled, you may run the test again. The job will crash, but will give you detailed information on what part of the code is causing the crash. One I know the information, I might be able to tell how to avoid or fix the problem.
Dear Wang, I recompiled the code in the way as you said. The k_n00000_CuZn file is empty. The stdout is given below.
$ pwd
/home/USERNAME/MuST_WORK/CuZn/B2
$ mpirun -np 2 ~/softwares/MuST-1.8.3.6-ps2018/bin/mst2 < i_new
********************************************************
* *
* Fortran 90 Interface Module *
* *
* For *
* *
* MPI Message Passing Library *
* *
* Version No. 2.0k *
* *
********************************************************
CHARACTER_BYTES = 1
INTEGER_BYTES = 4
REAL_BYTES = 8
COMPLEX_BYTES = 16
ADDRESS_BYTES = 8
Number of Procs = 2
Execution starts at 00:38:45, 11-30-2022 on 2 nodes
#-------------------------------------------------------------------------------
#
#
# ********************************************************
# * *
# * Full-Potential Multiple Scattering Theory Based *
# * *
# * Ab Initio Electronic Structure Calculation Package *
# * *
# ********************************************************
#
#
# username : USERNAME
# system name : slurm-login-2
# code compiled : Tuesday, November 29 2022 15:26:25
# MuST source code version : Develop
#-------------------------------------------------------------------------------
The Position Data File: ./position.dat
The Position Data is read successfully!
================================================================================
The lattice system is: Cubic
********************************
* Output from SPACEGRP *
********************************
The point group of the crystal is the full cubic group
Space group is symmorphic
--------------------------------------------------------------------------------
********************************
* Output from CHECKSYMM *
********************************
Symmetry is correct
--------------------------------------------------------------------------------
********************************
* Output from SPACEGRP *
********************************
The point group of the crystal is the full cubic group
Space group is symmorphic
--------------------------------------------------------------------------------
********************************
* Output from SPKPT *
********************************
Timing in setting up wvkl: 0 0.26400
Wavevector mesh contains 1728 points
--------------------------------------------------------------------------------
================================================================================
*********************************************
* Output from createParallelization *
* in ProcMappingModule *
*********************************************
The number of processors in each box : 2
The number of repeats along k-dimen. : 1
The number of repeats along e-dimen. : 1
Dimension of the box (to be repeated to produce processor grid): 2 X 1 X 1
Dimension of processors : 2 X 1 X 1
Proc Grid Dimension: 3
Total Number of Procs: 2
Proc Grid Size in Each Dimension: ( 2, 1, 1)
MyPE = 0 is at ( 0, 0, 0)
MyPE = 1 is at ( 1, 0, 0)
MyPE = 0, NumEs, NumEsPerBox = 30 30
MyPE = 1, NumEs, NumEsPerBox = 30 30
MyPE = 1, NumKs, NumKsPerBox = 56 56
MyPE = 1, K index = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16, ...,...
Energy point index = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20, ...
Process in E-group = 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0, ...
MyPE = 0, NumKs, NumKsPerBox = 56 56
MyPE = 0, K index = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16, ...,...
IBZ K point index = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20, ...,...
Process in K-group = 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0, ...,...
================================================================================
The number of processes that write output data: 1
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libifcore.so.5 00007F682C19D9AC for__signal_handl Unknown Unknown
libpthread-2.17.s 00007F682AAF7630 Unknown Unknown Unknown
mst2 0000000000D7EF01 corestatesmodule_ 5107 CoreStatesModule.F90
mst2 0000000000D6384F corestatesmodule_ 1903 CoreStatesModule.F90
mst2 0000000000416724 MAIN__ 1557 mst2.F90
mst2 0000000000408ADE Unknown Unknown Unknown
libc-2.17.so 00007F682A43A555 __libc_start_main Unknown Unknown
mst2 00000000004089E9 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libifcore.so.5 00007F28B08C59AC for__signal_handl Unknown Unknown
libpthread-2.17.s 00007F28AF21F630 Unknown Unknown Unknown
mst2 0000000000D7EF01 corestatesmodule_ 5107 CoreStatesModule.F90
mst2 0000000000D6384F corestatesmodule_ 1903 CoreStatesModule.F90
mst2 0000000000416724 MAIN__ 1557 mst2.F90
mst2 0000000000408ADE Unknown Unknown Unknown
libc-2.17.so 00007F28AEB62555 __libc_start_main Unknown Unknown
mst2 00000000004089E9 Unknown Unknown UnknownIs there o_n000000_CuZn file generated? If so, what is the message in the file?
I am also surprised that the standard output does not show any useful information even though you have set FFLAGS as I told you. Would you show me your new linux-intel-nogpu?
KylinGuo
commented
1 year ago o_n000000_CuZn
Dear Wang, the o_n00000_CuZn file is generated. Here is the message in this file.
$ cat o_n00000_CuZn
Current working directory: /home/guoqilin/MuST_WORK/CuZn/B2
Execution command: /home/guoqilin/softwares/MuST-1.8.3.6-ps2018/bin/mst2
Execution starts at 00:38:45, 11-30-2022 on 2 nodes of slurm-login-2
#-------------------------------------------------------------------------------
#
#
# ********************************************************
# * *
# * Full-Potential Multiple Scattering Theory Based *
# * *
# * Ab Initio Electronic Structure Calculation Package *
# * *
# ********************************************************
#
#
# username : guoqilin
# system name : slurm-login-2
# code compiled : Tuesday, November 29 2022 15:26:25
# MuST source code version : Develop
#-------------------------------------------------------------------------------
Number of atoms on each processor: 1
Number of k-points on each processor: 56
Number of redundant k-points on each processor: 0
Number of energies on each processor: 30
Number of redundant energies on each processor: 0
================================================================================
--------------------------------------------------------------------------------
*****************************
* Output from print_threads *
*****************************
code is compiled without using threads
================================================================================
:::: KKR Electronic Structure Calculation ::::
--------------------------------------------------------------------------------
**************************************
* Output from printPotentialType *
**************************************
================================================================================
# Potential Type : Muffin-Tin
================================================================================
--------------------------------------------------------------------------------
********************************
* Output from printScfData *
********************************
================================================================================
# Single Site Solver: Spherical
# MST Method : KKR
# Spin Parameter : Non-magnetic - 1
================================================================================
--------------------------------------------------------------------------------
*******************************
* Output from printSystem *
*******************************
================================================================================
# Number of Atoms : 2
# Bravais Lattice Vector :
# 5.53000000 0.00000000 0.00000000
# 0.00000000 5.53000000 0.00000000
# 0.00000000 0.00000000 5.53000000
================================================================================
--------------------------------------------------------------------------------
*************************
* Output from printAtom *
*************************
================================================================================
Atom Name : Cu
Input Potential: ./Cu_mt_v
Output Potential: ./CuZn_mt_w
Global Index : 1
Atom Position : 0.00000 0.00000 0.00000
Local Moment : 0.00000
Local evec_old : 0.00000 0.00000 1.00000
Constrain Fld : 0.00000 0.00000 0.00000
Potential Mixing Parameter: 0.10000
Density Mixing Parameter: 0.10000
Charge Mixing Parameter: 1.00000
Moment Mixing Parameter: 0.10000
Evec Mixing Algorithm: 0.00000
Number of Shells in LIZ: 16
Lmax for each LIZ shell: 3 3 3 3 3 3 3 3 3 3
Lmax for each LIZ shell: 3 3 3 3 3 3
Number of r-mesh less or equal than Rmt: 1001
Ratio of r-mesh steps, hin and hout : 1
exponential step of inside r-mesh : 0.010000
Desired Rmt : 2.39456
Desired Core Radius : 2.39456
================================================================================
setupLIZ :: Number of cell shifts: 343
nXmax: 3 3 3
nXmin: -3 -3 -3
--------------------------------------------------------------------------------
*****************************
* Output from printNeighbor *
*****************************
================================================================================
Local Atom Index = 1
Number of neighboring atoms in LIZ = 26
Neighboring Atom List:
============================================================================
Z Lmax Proc L-Index G-Index shell Position
----------------------------------------------------------------------------
30 3 1 1 2 1 -2.76500 -2.76500 -2.76500
30 3 1 1 2 1 2.76500 -2.76500 -2.76500
30 3 1 1 2 1 -2.76500 2.76500 -2.76500
30 3 1 1 2 1 2.76500 2.76500 -2.76500
30 3 1 1 2 1 -2.76500 -2.76500 2.76500
30 3 1 1 2 1 2.76500 -2.76500 2.76500
30 3 1 1 2 1 -2.76500 2.76500 2.76500
30 3 1 1 2 1 2.76500 2.76500 2.76500
29 3 0 1 1 2 0.00000 0.00000 -5.53000
29 3 0 1 1 2 0.00000 -5.53000 0.00000
29 3 0 1 1 2 -5.53000 0.00000 0.00000
29 3 0 1 1 2 5.53000 0.00000 0.00000
29 3 0 1 1 2 0.00000 5.53000 0.00000
29 3 0 1 1 2 0.00000 0.00000 5.53000
29 3 0 1 1 3 0.00000 -5.53000 -5.53000
29 3 0 1 1 3 -5.53000 0.00000 -5.53000
29 3 0 1 1 3 5.53000 0.00000 -5.53000
29 3 0 1 1 3 0.00000 5.53000 -5.53000
29 3 0 1 1 3 -5.53000 -5.53000 0.00000
29 3 0 1 1 3 5.53000 -5.53000 0.00000
29 3 0 1 1 3 -5.53000 5.53000 0.00000
29 3 0 1 1 3 5.53000 5.53000 0.00000
29 3 0 1 1 3 0.00000 -5.53000 5.53000
29 3 0 1 1 3 -5.53000 0.00000 5.53000
29 3 0 1 1 3 5.53000 0.00000 5.53000
29 3 0 1 1 3 0.00000 5.53000 5.53000
============================================================================
Number of shells: 3
shell 1: radius: 4.78912 atoms: 8
shell 2: radius: 5.53000 atoms: 6
shell 3: radius: 7.82060 atoms: 12
============================================================================
Send Table of Process # 0
==============================================
Local Atom Num Clients Client Process
----------------------------------------------
1 1 1
------------------------------------------
Num of Requests from Remote Atoms: 1
------------------------------------------
==============================================
Receive Table of Process # 0
==============================================
Local Atom Num Servers Server Process
----------------------------------------------
1 1 1
------------------------------------------
Num of Requests upon Remote Atoms: 8
------------------------------------------
==============================================
*******************************
* Output from printBZone *
*******************************
Number of K Meshes = 1
=================================================
Mesh index = 1
Number of K points = 56
=================================================
kx ky kz wght
-------------------------------------------------
0.08288 0.08288 0.08288 8.00000
0.08288 0.08288 0.06781 24.00000
0.08288 0.08288 0.05274 24.00000
0.08288 0.08288 0.03767 24.00000
0.08288 0.08288 0.02260 24.00000
0.08288 0.08288 0.00753 24.00000
0.08288 0.06781 0.06781 24.00000
0.08288 0.06781 0.05274 48.00000
0.08288 0.06781 0.03767 48.00000
0.08288 0.06781 0.02260 48.00000
0.08288 0.06781 0.00753 48.00000
0.08288 0.05274 0.05274 24.00000
0.08288 0.05274 0.03767 48.00000
0.08288 0.05274 0.02260 48.00000
0.08288 0.05274 0.00753 48.00000
0.08288 0.03767 0.03767 24.00000
0.08288 0.03767 0.02260 48.00000
0.08288 0.03767 0.00753 48.00000
0.08288 0.02260 0.02260 24.00000
0.08288 0.02260 0.00753 48.00000
0.08288 0.00753 0.00753 24.00000
0.06781 0.06781 0.06781 8.00000
0.06781 0.06781 0.05274 24.00000
0.06781 0.06781 0.03767 24.00000
0.06781 0.06781 0.02260 24.00000
0.06781 0.06781 0.00753 24.00000
0.06781 0.05274 0.05274 24.00000
0.06781 0.05274 0.03767 48.00000
0.06781 0.05274 0.02260 48.00000
0.06781 0.05274 0.00753 48.00000
0.06781 0.03767 0.03767 24.00000
0.06781 0.03767 0.02260 48.00000
0.06781 0.03767 0.00753 48.00000
0.06781 0.02260 0.02260 24.00000
0.06781 0.02260 0.00753 48.00000
0.06781 0.00753 0.00753 24.00000
0.05274 0.05274 0.05274 8.00000
0.05274 0.05274 0.03767 24.00000
0.05274 0.05274 0.02260 24.00000
0.05274 0.05274 0.00753 24.00000
0.05274 0.03767 0.03767 24.00000
0.05274 0.03767 0.02260 48.00000
0.05274 0.03767 0.00753 48.00000
0.05274 0.02260 0.02260 24.00000
0.05274 0.02260 0.00753 48.00000
0.05274 0.00753 0.00753 24.00000
0.03767 0.03767 0.03767 8.00000
0.03767 0.03767 0.02260 24.00000
0.03767 0.03767 0.00753 24.00000
0.03767 0.02260 0.02260 24.00000
0.03767 0.02260 0.00753 48.00000
0.03767 0.00753 0.00753 24.00000
0.02260 0.02260 0.02260 8.00000
0.02260 0.02260 0.00753 24.00000
0.02260 0.00753 0.00753 24.00000
0.00753 0.00753 0.00753 8.00000
=================================================
--------------------------------------------------------------------------------
*********************************
* Output from printPolyhedron *
*********************************
Atom index: 1
Number of boundary planes: 14
Number of corners: 24
Number of edges: 48
Cell volume: 84.55619
Cell surface area: 102.38718
Inscribed sphere radius: 2.39456
Wigner-Seitz sphere radius: 2.72282
Bounding sphere radius: 3.09136
Plane Table
================================================================================
Plane Nb Atom No Corners Plane Vector Distance Area
--------------------------------------------------------------------------------
1 2 6 -1.38250 1.38250 -1.38250 2.39456 9.93144
2 2 6 1.38250 -1.38250 -1.38250 2.39456 9.93144
3 2 6 -1.38250 -1.38250 1.38250 2.39456 9.93144
4 2 6 1.38250 1.38250 -1.38250 2.39456 9.93144
5 2 6 1.38250 -1.38250 1.38250 2.39456 9.93144
6 2 6 -1.38250 -1.38250 -1.38250 2.39456 9.93144
7 2 6 1.38250 1.38250 1.38250 2.39456 9.93144
8 2 6 -1.38250 1.38250 1.38250 2.39456 9.93144
9 1 4 2.76500 0.00000 0.00000 2.76500 3.82261
10 1 4 0.00000 2.76500 0.00000 2.76500 3.82261
11 1 4 0.00000 0.00000 2.76500 2.76500 3.82261
12 1 4 0.00000 0.00000 -2.76500 2.76500 3.82261
13 1 4 0.00000 -2.76500 0.00000 2.76500 3.82261
14 1 4 -2.76500 0.00000 0.00000 2.76500 3.82261
================================================================================
Corner Table
================================================================================
Corner Corner Vector Corner Distance
--------------------------------------------------------------------------------
1 0.00000 1.38250 -2.76500 3.09136
2 -1.38250 0.00000 -2.76500 3.09136
3 -2.76500 0.00000 -1.38250 3.09136
4 -1.38250 2.76500 0.00000 3.09136
5 -2.76500 1.38250 0.00000 3.09136
6 2.76500 0.00000 -1.38250 3.09136
7 1.38250 0.00000 -2.76500 3.09136
8 2.76500 -1.38250 0.00000 3.09136
9 1.38250 -2.76500 0.00000 3.09136
10 0.00000 -1.38250 -2.76500 3.09136
11 0.00000 -2.76500 -1.38250 3.09136
12 0.00000 -1.38250 2.76500 3.09136
13 0.00000 -2.76500 1.38250 3.09136
14 -1.38250 -2.76500 0.00000 3.09136
15 -2.76500 -1.38250 0.00000 3.09136
16 -1.38250 0.00000 2.76500 3.09136
17 -2.76500 0.00000 1.38250 3.09136
18 2.76500 1.38250 0.00000 3.09136
19 1.38250 2.76500 0.00000 3.09136
20 2.76500 0.00000 1.38250 3.09136
21 1.38250 0.00000 2.76500 3.09136
22 0.00000 2.76500 1.38250 3.09136
23 0.00000 1.38250 2.76500 3.09136
24 0.00000 2.76500 -1.38250 3.09136
================================================================================
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
*******************************
* Output from printRadialGrid *
*******************************
============================================================
Local atom index = 1
jmt = 1001
jinsc = 1001
jend = 1027
jend_plus_n = 1038
hin = 0.1000000000000D-01
hout = 0.1000000000000D-01
nmult = 1
xstart =-0.9126800401252D+01
xmt = 0.8731995987484D+00
xend = 0.1133199598748D+01
rstart = 0.1087128667745D-03
rmt = 0.2394560241464D+01
rend = 0.3105577221488D+01
4pi/3*rmt^3 = 0.5751298535376D+02
============================================================
--------------------------------------------------------------------------------
*************************************
* Output from printSystemVolume *
*************************************
================================================================================
Total System Volume: 169.11237700
Total Voronoi Polyhedra Volume: 169.11237700
Total Inscribed Sphere Volume : 115.02597071
Total Muffintin Sphere Volume : 115.02597071
Total Interstitial Volume : 54.08640629
================================================================================
--------------------------------------------------------------------------------
*********************************
* Output from printStepFunction *
*********************************
Polyhedron Index: 1
Lmax for the Step Function: 12
Number of Critical Points: 4
Number of Radial Gaussian Points: 57
Number of Theta Gaussian Points: 60
Inner Bounding Sphere Radius: 2.39456
Outer Bounding Sphere Radius: 3.09136
Non-zero (l,m) components of the step function
( 0, 0), ( 4, 0), ( 4, 4), ( 6, 0), ( 6, 4), ( 8, 0), ( 8, 4), ( 8, 8), (10, 0), (10, 4),
(10, 8), (12, 0), (12, 4), (12, 8), (12,12)
========================================
Critical Radial Point Table
========================================
Critical R Point Radius
----------------------------------------
1 2.39456
2 2.76500
3 2.93273
4 3.09136
========================================
--------------------------------------------------------------------------------
**********************************
* Output from testStepFunction *
**********************************
Polyhedron Index: 1
Exact Cell Volume: 0.845561885000D+02
Calculated Cell Volume: 0.845561876655D+02
================================================================================
Real Space Lattice:: nm1,nm2,nm3 = 4 4 4
Rs cut radius = 7.57154
Number of Rs = 729
Reciprocal Lattice:: nm1,nm2,nm3 = 4 4 4
Kn cut radius = 39.83243
Number of Kn = 729
Time:: initMadelung: 0.05100
----------------------------------------------------------
*******************************
* PrintMadelung *
*******************************
Sum over j of Madelung Matrix(j,i) for atom 1: -0.6580892313759D+00
----------------------------------------------------------
calSymmetryFlags:: Flags, StepFunction
l m flag Re[stepf] Im[stepf]
0 0 1 0.35415012990726D+01 0.00000000000000D+00
4 0 1 0.10072660263846D+01 0.00000000000000D+00
4 4 1 0.60195659024742D+00 0.77365258616287D-14
6 0 1 -0.33384058415802D+00 0.00000000000000D+00
6 4 1 0.62455854745275D+00 0.80625588598112D-14
8 0 1 -0.19403328460140D+00 0.00000000000000D+00
8 4 1 -0.72966347229751D-01 -0.95586553414577D-15
8 8 1 -0.11117325715867D+00 -0.27890730547029D-14
10 0 1 -0.36291792610512D+00 0.00000000000000D+00
10 4 1 0.36569897667551D+00 0.47387873357739D-14
10 8 1 0.43526881704269D+00 0.11300326363166D-13
12 0 1 -0.20205111674178D+00 0.00000000000000D+00
12 4 1 0.12854290332959D+00 0.16778746398440D-14
12 8 1 0.20834467440793D+00 0.53634746525697D-14
12 12 1 -0.11495327699295D+00 -0.45172428606072D-14
------------------------------------------------------------
calSymmetryFlags:: Flags, q_Value
l m flag Re[ql] Im[ql]
0 0 3 -0.19229603256018D+02 0.00000000000000D+00
------------------------------------------------------------
The crystal system has the point group symmetry!
--------------------------------------------------------------------------------
**************************************
* Output from printIBZRotationMatrix *
**************************************
The lattice system is Cubic
Number of Rotations = 48
Rotation Matrix =
================================================================================
[ 1.00 0.00 0.00] [ 0.00 -1.00 0.00] [-1.00 -0.00 0.00]
r( 1)=[ 0.00 1.00 0.00], r( 2)=[ 1.00 0.00 0.00], r( 3)=[ 0.00 -1.00 0.00]
[ 0.00 0.00 1.00] [ 0.00 0.00 1.00] [ 0.00 0.00 1.00]
[-0.00 1.00 0.00] [ 0.00 0.00 1.00] [-1.00 0.00 0.00]
r( 4)=[-1.00 -0.00 0.00], r( 5)=[ 0.00 1.00 0.00], r( 6)=[ 0.00 1.00 0.00]
[ 0.00 0.00 1.00] [-1.00 0.00 0.00] [-0.00 0.00 -1.00]
[-0.00 0.00 -1.00] [ 0.00 -1.00 0.00] [-1.00 -0.00 0.00]
r( 7)=[ 0.00 1.00 0.00], r( 8)=[ 0.00 0.00 1.00], r( 9)=[ 0.00 -0.00 1.00]
[ 1.00 0.00 -0.00] [-1.00 0.00 0.00] [-0.00 1.00 0.00]
[-0.00 1.00 0.00] [ 1.00 0.00 0.00] [-0.00 -0.00 -1.00]
r(10)=[-0.00 -0.00 1.00], r(11)=[-0.00 0.00 1.00], r(12)=[ 0.00 -1.00 0.00]
[ 1.00 0.00 0.00] [ 0.00 -1.00 0.00] [-1.00 0.00 0.00]
[-0.00 0.00 -1.00] [-0.00 1.00 -0.00] [ 1.00 0.00 -0.00]
r(13)=[-1.00 -0.00 0.00], r(14)=[-0.00 -0.00 -1.00], r(15)=[-0.00 0.00 -1.00]
[-0.00 1.00 0.00] [-1.00 0.00 0.00] [-0.00 1.00 0.00]
[ 0.00 -1.00 -0.00] [-1.00 -0.00 -0.00] [ 0.00 -0.00 1.00]
r(16)=[ 0.00 0.00 -1.00], r(17)=[ 0.00 -0.00 -1.00], r(18)=[ 1.00 0.00 0.00]
[ 1.00 0.00 0.00] [ 0.00 -1.00 0.00] [-0.00 1.00 0.00]
[-0.00 -0.00 1.00] [-0.00 0.00 1.00] [-0.00 1.00 0.00]
r(19)=[ 0.00 -1.00 0.00], r(20)=[-1.00 -0.00 0.00], r(21)=[ 1.00 0.00 0.00]
[ 1.00 0.00 0.00] [ 0.00 -1.00 0.00] [-0.00 0.00 -1.00]
[ 1.00 0.00 0.00] [ 0.00 -1.00 0.00] [-0.00 0.00 -1.00]
r(22)=[ 0.00 -1.00 0.00], r(23)=[-1.00 -0.00 0.00], r(24)=[ 1.00 0.00 0.00]
[ 0.00 0.00 -1.00] [ 0.00 -0.00 -1.00] [ 0.00 -1.00 -0.00]
[-1.00 0.00 0.00] [-0.00 1.00 0.00] [ 1.00 0.00 0.00]
r(25)=[ 0.00 -1.00 0.00], r(26)=[-1.00 -0.00 0.00], r(27)=[-0.00 1.00 0.00]
[ 0.00 0.00 -1.00] [ 0.00 0.00 -1.00] [ 0.00 0.00 -1.00]
[ 0.00 -1.00 0.00] [-0.00 0.00 -1.00] [ 1.00 0.00 -0.00]
r(28)=[ 1.00 0.00 0.00], r(29)=[ 0.00 -1.00 0.00], r(30)=[ 0.00 -1.00 0.00]
[ 0.00 0.00 -1.00] [ 1.00 0.00 -0.00] [ 0.00 0.00 1.00]
[ 0.00 0.00 1.00] [-0.00 1.00 -0.00] [ 1.00 0.00 -0.00]
r(31)=[ 0.00 -1.00 0.00], r(32)=[-0.00 -0.00 -1.00], r(33)=[-0.00 0.00 -1.00]
[-1.00 0.00 0.00] [ 1.00 0.00 -0.00] [ 0.00 -1.00 -0.00]
[ 0.00 -1.00 -0.00] [-1.00 -0.00 -0.00] [ 0.00 0.00 1.00]
r(34)=[ 0.00 0.00 -1.00], r(35)=[ 0.00 -0.00 -1.00], r(36)=[-0.00 1.00 -0.00]
[-1.00 -0.00 -0.00] [-0.00 1.00 -0.00] [ 1.00 0.00 -0.00]
[ 0.00 -0.00 1.00] [ 0.00 -1.00 0.00] [-1.00 -0.00 0.00]
r(37)=[ 1.00 0.00 -0.00], r(38)=[ 0.00 0.00 1.00], r(39)=[ 0.00 -0.00 1.00]
[ 0.00 -1.00 -0.00] [ 1.00 0.00 -0.00] [ 0.00 -1.00 -0.00]
[-0.00 1.00 0.00] [ 1.00 0.00 0.00] [-0.00 0.00 -1.00]
r(40)=[-0.00 -0.00 1.00], r(41)=[-0.00 0.00 1.00], r(42)=[-1.00 -0.00 0.00]
[-1.00 -0.00 -0.00] [-0.00 1.00 -0.00] [ 0.00 -1.00 -0.00]
[ 0.00 0.00 -1.00] [ 0.00 -0.00 -1.00] [ 0.00 -1.00 -0.00]
r(43)=[-0.00 1.00 0.00], r(44)=[ 1.00 0.00 0.00], r(45)=[-1.00 -0.00 0.00]
[-1.00 -0.00 -0.00] [-0.00 1.00 -0.00] [ 0.00 -0.00 1.00]
[-1.00 -0.00 -0.00] [-0.00 1.00 -0.00] [ 0.00 -0.00 1.00]
r(46)=[-0.00 1.00 0.00], r(47)=[ 1.00 0.00 0.00], r(48)=[-1.00 -0.00 0.00]
[-0.00 -0.00 1.00] [-0.00 0.00 1.00] [-0.00 1.00 0.00]
--------------------------------------------------------------------------------
********************************************************************
* *
* LibXC is used for evaluating exchange-correlation functional *
* LibXC version: 5.0.0 *
* *
********************************************************************
Functional name: LDA_X
This functional 'Slater exchange' is an exchange functional, it belongs to the 'LDA' family and is defined in the reference(s):
[1] P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
[2] F. Bloch, Z. Phys. 57, 545 (1929)
Functional name: LDA_C_VBH
This functional 'von Barth & Hedin' is a correlation functional, it belongs to the 'LDA' family and is defined in the reference(s):
[1] U. von Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972)
=========================================
Exchange-Correlation Functional Type: LDA
=========================================
Initial Fermi energy read from the potential: 0.64178142
MyPE, MyPEinEGroup, NumPEsInEGroup = 0 0 1
MyPE, MyPEinEGroup, NumPEsInEGroup = 0 0 1
================================================================================
Time:: Start-up : 0.80600Sec
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
*************************************
* Moment Info Output from printAtom *
*************************************
================================================================================
Global Index : 1
Local Moment : 0.00000000
Local evec_old : 0.00000000 0.00000000 1.00000000
Local evec_new : 0.00000000 0.00000000 1.00000000
Local evec_out : 0.00000000 0.00000000 1.00000000
Constrain Fld : 0.00000000 0.00000000 0.00000000
Moment Mixing Parameter: 0.10000
Evec Mixing Algorithm: 0.00000
================================================================================
********************************************************************************
SCF Iteration Number: 1
********************************************************************************Here is the architecture/linux-intel-nogpu file.
$ pwd
/home/USERNAME/softwares/MuST-1.8.3.6-ps2018/architecture
$ cat linux-intel-nogpu
#=====================================================================
# Acceleration = 1: enable GPU acceleration
# Acceleration = 0: otherwise
#=====================================================================
Acceleration = 0
#=====================================================================
# Library paths and elements, e.g.,
# HDF5_PATH = /opt/packages/HDF5/hdf5-1.10.5
# LIBXC_PATH = /opt/packages/LibXC/libxc-4.3.4/INTEL
# ACCEL_PATH = /usr/local/cuda
# FFTW_PATH = /usr/local/FFTW/fftw-3.3.8/INTEL
# P3DFFT_PATH = /opt/packages/P3DFFT/p3dfft-2.7.9/INTEL
# LUA_PATH = /opt/packages/Lua/lua-5.3.5
#
# If LUA_PATH, LIBXC_PATH, FFTW_PATH, and/or P3DFFT_PATH are empty, the
# corresponding packages will be installed under $(EXTERN_LIB_PATH)
#=====================================================================
HDF5_PATH =
ACCEL = CUDA
ACCEL_PATH = /usr/local/cuda
LIBXC_PATH =
FFTW_PATH =
P3DFFT_PATH =
LUA_PATH =
LIBS += -mkl=cluster -lifcore
#=====================================================================
# Compiler tools
#=====================================================================
CC = mpiicc
CXX = mpiicpc
F77 = mpiifort
FC = mpiifort
MPICC = mpiicc
ACCEL_CXX = nvcc -arch=sm_35
ARCHV = xiar -r
#=====================================================================
# Preprocessor/Compiler/Linker flags, e.g.,
FFLAGS = -I. -O3 -CB -CU -traceback -ftrapuv -fpe0 -ftz -fp-stack-check
# Note: "FPPFLAGS = -DMPI" enables MPI parallel processing.
#=====================================================================
FPPDEFS = -fpp
CPPDEFS = -cpp
FPPFLAGS = -DMPI -DMaxOutProcs=1 -DUSE_SCALAPACK
CFLAGS = -O3
CXXFLAGS = -O3 -std=c++14
#FFLAGS = -O3
OPT_OPENMP = -qopenmp
LD_FLAGS =
LD = $(FC) $(LD_FLAGS)
#=====================================================================
# LIBXC_CONFIG_FLAGS, P3DFFT_CONFIG_FLAGS and FFTW_CONFIG_FLAGS are
# ./configure flags for hdf5, libxc, p3dfft, and fftw package, respectively.
# Note: for hdf5, "--enable-parallel" might be needed in the future.
#=====================================================================
HDF5_CONFIG_FLAGS = --enable-fortran --enable-static-exec CC=$(CC) CXX=$(CXX) FC=$(FC)
LIBXC_CONFIG_FLAGS = CC=$(CC) CFLAGS="$(CFLAGS)" FC=$(FC) FFLAGS="$(FFLAGS)"
P3DFFT_CONFIG_FLAGS = --enable-intel FC=$(FC) CC=$(CC)
FFTW_CONFIG_FLAGS = --enable-mpi --enable-openmp --enable-threads CC=$(CC) CFLAGS="$(CFLAGS)" MPICC=$(MPICC) F77=$(F77) FFLAGS="$(FFLAGS)"I have not been able to reproduce your error on my local clusters, even with an old intel compiler (19.1). I suspect that the intel compiler you are using is problematic. I would recommend you try a different compiler, for example gfortran, together with openMPI built with the compiler you use. Both gcc/gfortran and openMPI are open source. You also need to have access to the BLAS, LAPACK, and ScaLAPACK libraries.
KylinGuo
commented
1 year ago problematic
Dear Wang, thanks for your suggestions. And can I expect that using this configuration will not lead to a significant performance loss?
KylinGuo
commented
1 year ago problematic
Dear Wang, thanks for your suggestions. And can I expect that using this configuration will not lead to a significant performance loss?
Dear Wang, it works now after I switch to oneapi. Thank you!
I just compile MuST code by running the two commands: (1) make linux-intel-nogpu (2) make install Note: (1) No changes in "MuST-1.8.3.6/architecture/linux-intel-nogpu" (2) parallel studio xe 2018.4.057 is used.
An Error occured during mst2 run. I am runing the example located at MuST/Tutorials/CuZn/B2. Here are the details. == Beigin ==
== End ==