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error:mpirun noticed that process rank 11 with PID 0 on node node01 exited on signal 8
Date: 2022/12/26 16:23
Name: LinTzuChing   <j859679340@gmail.com>

Hi,
When I run a twisted-bilayer-graphene case with 1876 atom , there's input file below:

+++++++++++++++++++++++++++++++++++++
System.Name                      openmx
DATA.PATH                        /home/zjlin/openmx3.9/DFT_DATA19
HS.fileout                        on

Species.Number                    1
<Definition.of.Atomic.Species
  C  C6.0-s2p2d1  C_PBE19
Definition.of.Atomic.Species>
Atoms.Number        1876
Atoms.SpeciesAndCoordinates.Unit  FRAC
<Atoms.SpeciesAndCoordinates
1 C 0.0 0.0 0.5 2.0 2.0 0.0 0.0 0.0 0.0 0
2 C 0.024164891 0.105899081 0.5 2.0 2.0 0.0 0.0 0.0 0.0 0
3 C 0.025586355 0.053304907 0.5 2.0 2.0 0.0 0.0 0.0 0.0 0
4 C 0.05188344 0.080312721 0.5 2.0 2.0 0.0 0.0 0.0 0.0 0
5 C 0.026297085 0.027007818 0.5 2.0 2.0 0.0 0.0 0.0 0.0 0
....

1876 C 0.997867763 0.918976545 0.667500019 2.0 2.0 0.0 0.0 0.0 0.0 0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit            Ang
<Atoms.UnitVectors
        116.2168288158 67.09781740116 0
        -116.2168288158 67.09781740116 0
        0 0 20
Atoms.UnitVectors>

scf.XcType                        GGA-PBE  # LDA/LSDA-CA/LSDA-PW/GGA-PBE
scf.ElectronicTemperature        300.0    # default=300 (K) SIGMA in VASP
scf.energycutoff                  0      # default=150 (Ry = 13.6eV)
scf.maxIter                      2000
scf.EigenvalueSolver              Band      # DC/DC-LNO/Krylov/ON2/Cluster/Band
scf.Kgrid                        2  2  1
scf.criterion                    4e-08    # (Hartree = 27.21eV)
scf.partialCoreCorrection        on

scf.SpinPolarization              nc
scf.SpinOrbit.Coupling            on

scf.Mixing.Type                  RMM-DIISK
scf.Init.Mixing.Weight            0.3
scf.Mixing.History                30
scf.Mixing.StartPulay            6
scf.Mixing.EveryPulay            1

1DFFT.EnergyCutoff                3600
1DFFT.NumGridK                    900
1DFFT.NumGridR                    900

scf.ProExpn.VNA                  off

MD.Type                          Nomd      # Nomd (SCF) / NVT_NH (MD)

Band.dispersion                on
Band.Nkpath                    3
<Band.kpath
20 0.000 0.000 0.000 0.500 0.000 0.000 \Gamma M
20 0.500 0.000 0.000 0.333333333 0.333333333 0.000 \M K
20 0.333333333 0.333333333 0.000 0.000 0.000 0.000 \K Gamma
Band.kpath>
### END ###

+++++++++++++++++++++++++++++++++++++++++++++++++++++++

and use PBS subject my job , the PBSNODEFILE:

+++++++++++++++++++++++++++++++++++++++++++++++++++++++

                            #! /bin/bash
#PBS -N tbg_1.05_DeepH
#PBS -e tbg_1.05_DeepH.err
#PBS -o tbg_1.05_DeepH.log
#PBS -V
#PBS -l nodes=node01:ppn=16,walltime=9999:00:00

module load openmx
# cd work dir
cd /home/zjlin/tbg_Deep_ex/work_dir/olp/5_4_new/
echo "++++++++++++++++++++++++++++++++++++++++"
mpirun -np 16 openmx openmx_in.dat > openmx.std
echo "no error"

++++++++++++++++++++++++++++++++++++++++++++++++++++++++

and the error file is :

++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[node01:64929] *** Process received signal ***
[node01:64930] *** Process received signal ***
[node01:64931] *** Process received signal ***
[node01:64934] *** Process received signal ***
[node01:64934] Signal: Floating point exception (8)
[node01:64934] Signal code: Integer divide-by-zero (1)
[node01:64934] Failing at address: 0x6aaa56
[node01:64939] *** Process received signal ***
[node01:64939] Signal: Floating point exception (8)
[node01:64939] Signal code: Integer divide-by-zero (1)
[node01:64939] Failing at address: 0x6aaa56
[node01:64944] *** Process received signal ***
[node01:64944] Signal: Floating point exception (8)
[node01:64944] Signal code: Integer divide-by-zero (1)
[node01:64944] Failing at address: 0x6aaa56
[node01:64926] *** Process received signal ***
[node01:64926] Signal: Floating point exception (8)
[node01:64926] Signal code: Integer divide-by-zero (1)
[node01:64926] Failing at address: 0x6aaa56
[node01:64927] *** Process received signal ***
[node01:64927] Signal: Floating point exception (8)
[node01:64927] Signal code: Integer divide-by-zero (1)
[node01:64927] Failing at address: 0x6aaa56
[node01:64928] *** Process received signal ***
[node01:64928] Signal: Floating point exception (8)
[node01:64928] Signal code: Integer divide-by-zero (1)
[node01:64928] Failing at address: 0x6aaa56
[node01:64929] Signal: Floating point exception (8)
[node01:64929] Signal code: Integer divide-by-zero (1)
[node01:64929] Failing at address: 0x6aaa56
[node01:64930] Signal: Floating point exception (8)
[node01:64930] Signal code: Integer divide-by-zero (1)
[node01:64930] Failing at address: 0x6aaa56
[node01:64932] *** Process received signal ***
[node01:64932] Signal: Floating point exception (8)
[node01:64932] Signal code: Integer divide-by-zero (1)
[node01:64932] Failing at address: 0x6aaa56
[node01:64933] *** Process received signal ***
[node01:64933] Signal: Floating point exception (8)
[node01:64933] Signal code: Integer divide-by-zero (1)
[node01:64933] Failing at address: 0x6aaa56
[node01:64931] Signal: Floating point exception (8)
[node01:64931] Signal code: Integer divide-by-zero (1)
[node01:64931] Failing at address: 0x6aaa56
[node01:64935] *** Process received signal ***
[node01:64935] Signal: Floating point exception (8)
[node01:64935] Signal code: Integer divide-by-zero (1)
[node01:64935] Failing at address: 0x6aaa56
[node01:64936] *** Process received signal ***
[node01:64936] Signal: Floating point exception (8)
[node01:64936] Signal code: Integer divide-by-zero (1)
[node01:64936] Failing at address: 0x6aaa56
[node01:64937] *** Process received signal ***
[node01:64937] Signal: Floating point exception (8)
[node01:64937] Signal code: Integer divide-by-zero (1)
[node01:64937] Failing at address: 0x6aaa56
[node01:64938] *** Process received signal ***
[node01:64938] Signal: Floating point exception (8)
[node01:64938] Signal code: Integer divide-by-zero (1)
[node01:64938] Failing at address: 0x6aaa56
[node01:64940] *** Process received signal ***
[node01:64940] Signal: Floating point exception (8)
[node01:64940] Signal code: Integer divide-by-zero (1)
[node01:64940] Failing at address: 0x6aaa56
[node01:64926] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2b95c3985630]
[node01:64926] [ 1] openmx[0x6aaa56]
[node01:64926] [ 2] [node01:64930] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2ba34ac9c630]
[node01:64930] [ 1] openmx[0x6aaa56]
[node01:64930] [ 2] openmx[0x43b402]
[node01:64932] [ 0] [node01:64931] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2afb7e792630]
[node01:64931] [ 1] openmx[0x6aaa56]
[node01:64931] [node01:64935] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2aedf616d630]
[node01:64935] [ 1] openmx[0x6aaa56]
[node01:64935] [ 2] [node01:64934] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2b8a08fd0630]
[node01:64934] [ 1] openmx[0x6aaa56]
[node01:64934] [ 2] openmx[0x43b402]
[node01:64934] [ 3] openmx[0x437345]
[node01:64934] [ 4] openmx[0x411a07]
[node01:64934] [node01:64939] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2aaead842630]
[node01:64939] [ 1] openmx[0x6aaa56]
[node01:64939] [ 2] openmx[0x43b402]
[node01:64939] [ 3] openmx[0x437345]
[node01:64939] [ 4] openmx[0x411a07]
[node01:64939] [node01:64944] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2b522599d630]
[node01:64944] [ 1] openmx[0x6aaa56]
[node01:64944] [ 2] openmx[0x43b402]
[node01:64944] [ 3] openmx[0x437345]
[node01:64944] [ 4] openmx[0x411a07]
[node01:64944] [ 5] [node01:64940] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2b1a2d3b1630]
[node01:64940] [ 1] openmx[0x6aaa56]
[node01:64940] [ 2] openmx[0x43b402]
[node01:64940] [ 3] openmx[0x437345]
[node01:64940] [ 4] openmx[0x411a07]
[node01:64940] [ 5] [node01:64927] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2b1a067a2630]
[node01:64927] [ 1] openmx[0x6aaa56]
[node01:64927] [ 2] openmx[0x43b402]
[node01:64939] [ 3] openmx[0x437345]
[node01:64939] [ 4] openmx[0x411a07]
[node01:64939] [node01:64944] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2b522599d630]
[node01:64944] [ 1] openmx[0x6aaa56]
[node01:64944] [ 2] openmx[0x43b402]
[node01:64944] [ 3] openmx[0x437345]
[node01:64944] [ 4] openmx[0x411a07]
[node01:64944] [ 5] [node01:64940] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2b1a2d3b1630]
[node01:64940] [ 1] openmx[0x6aaa56]
[node01:64940] [ 2] openmx[0x43b402]
[node01:64940] [ 3] openmx[0x437345]
[node01:64940] [ 4] openmx[0x411a07]
[node01:64940] [ 5] [node01:64927] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2b1a067a2630]
[node01:64927] [ 1] openmx[0x6aaa56]
[node01:64927] [ 2] openmx[0x43b402]
[node01:64927] [ 3] openmx[0x437345]
[node01:64927] [ 4] openmx[0x411a07]
[node01:64927] [ 5] [node01:64928] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2b5720420630]
[node01:64928] [ 1] openmx[0x6aaa56]
[node01:64928] [ 2] openmx[0x43b402]
[node01:64928] [ 3] openmx[0x437345]
[node01:64928] [ 4] openmx[0x411a07]
[node01:64928] [ 5] [node01:64929] [ 0] /usr/lib64/libpthread.so.0(+0xf630)[0x2af94c69f630]
[node01:64929] [ 1] openmx[0x6aaa56]
.....
[node01:64938] [ 5] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b58fb20e555]
[node01:64938] [ 6] openmx[0x410e29]
[node01:64938] *** End of error message ***
[ 5] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b8a09c5c555]
[node01:64934] [ 6] openmx[0x410e29]
[node01:64934] *** End of error message ***
[ 5] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2aaeae4ce555]
[node01:64939] [ 6] openmx[0x410e29]
[node01:64939] *** End of error message ***
/usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b5226629555]
[node01:64944] [ 6] openmx[0x410e29]
[node01:64944] *** End of error message ***
/usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b1a2e03d555]
[node01:64940] [ 6] openmx[0x410e29]
[node01:64940] *** End of error message ***
/usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b1a0742e555]
[node01:64927] [ 6] openmx[0x410e29]
[node01:64927] *** End of error message ***
/usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b57210ac555]
[node01:64928] [ 6] openmx[0x410e29]
[node01:64928] *** End of error message ***
/usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2af94d32b555]
[node01:64929] [ 6] openmx[0x410e29]
[node01:64929] *** End of error message ***
/usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2ae19d8bf555]
[node01:64933] [ 6] openmx[0x410e29]
[node01:64933] *** End of error message ***
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 11 with PID 0 on node node01 exited on signal 8 (Floating point exception).
--------------------------------------------------------------------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Do anyone knows what's happened?

Regards,
LinTzuChing
                                                                                       
                       
メンテ
Page: [1]

Re: error:mpirun noticed that process rank 11 with PID 0 on node node01 exited on signal 8 ( No.1 )
Date: 2022/12/27 21:01
Name: Yung-Ting Lee

The size of numerical grids for the integrations and the solution of Poisson's equation is determined by the energy cutoff value.

Please try "scf.energycutoff  150".

Case 1:
scf.energycutoff  150
Result:
GridVol    =      0.018857375178 (Bohr^3)

Case 2:
scf.energycutoff   0
Result:
GridVol    =      0.000000000000 (Bohr^3)

Best regards,
YT
メンテ
Re: error:mpirun noticed that process rank 11 with PID 0 on node node01 exited on signal 8 ( No.2 )
Date: 2022/12/28 22:10
Name: LinTzuChing  <j859679340@gmail.com>

To Yung-Ting Lee :
Thanks for your suggestion ，it's work!
But when I copy this input-file with change the atom number from 1876 to 11908 atoms case (also change the <Atoms.UnitVectors>).
I got the error called :

==================================
  Welcome to OpenMX  Ver. 3.9.9
  8  Copyright (C), 2002-2019, T. Ozaki
  9  OpenMX comes with ABSOLUTELY NO WARRANTY.
10  This is free software, and you are welcome to
11  redistribute it under the constitution of the GNU-GPL.
12 *******************************************************
13 *******************************************************
14
15 Format error for Atoms.SpeciesAndCoordinates
16 Format error for Atoms.SpeciesAndCoordinates
17 Format error for Atoms.SpeciesAndCoordinates
18 Format error for Atoms.SpeciesAndCoordinates
19 Format error for Atoms.SpeciesAndCoordinates
20 Format error for Atoms.SpeciesAndCoordinates
21 Format error for Atoms.SpeciesAndCoordinates
22 Format error for Atoms.SpeciesAndCoordinates
23 Format error for Atoms.SpeciesAndCoordinates
24 Format error for Atoms.SpeciesAndCoordinates
25 Format error for Atoms.SpeciesAndCoordinates
26 Format error for Atoms.SpeciesAndCoordinates
27 Format error for Atoms.SpeciesAndCoordinates
28 Format error for Atoms.SpeciesAndCoordinates
29 Format error for Atoms.SpeciesAndCoordinates
30 Format error for Atoms.SpeciesAndCoordinates
31 Format error for Atoms.SpeciesAndCoordinates
32 Format error for Atoms.SpeciesAndCoordinates
33 Format error for Atoms.SpeciesAndCoordinates
34 Format error for Atoms.SpeciesAndCoordinates
35 Format error for Atoms.SpeciesAndCoordinates
36 Format error for Atoms.SpeciesAndCoordinates
37 Format error for Atoms.SpeciesAndCoordinates
38 Format error for Atoms.SpeciesAndCoordinates
39 Format error for Atoms.SpeciesAndCoordinates
40 Format error for Atoms.SpeciesAndCoordinates
41 Format error for Atoms.SpeciesAndCoordinates
42 Format error for Atoms.SpeciesAndCoordinates
43 Format error for Atoms.SpeciesAndCoordinates
44 Format error for Atoms.SpeciesAndCoordinates
45 Format error for Atoms.SpeciesAndCoordinates
46 Format error for Atoms.SpeciesAndCoordinates
47 Automatic determination of Kerker_factor:  60.533387015401
48 errors in the inputfile
...
78 errors in the inputfile
79 errors in the inputfile

================================================================

There's some issue say this error is induced by the unit of Atoms.SpeciesAndCoordinates.Unit FRAC/Ang/AU
there's my input-file below (only Atoms.SpeciesAndCoordinates part):

=====================================================================

Definition.of.Atomic.Species>
Atoms.Number        11908
Atoms.SpeciesAndCoordinates.Unit  Ang
<Atoms.SpeciesAndCoordinates

1 C 0.0 0.0 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
2 C -3.72164517314 3.5160428332499998 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
3 C -1.2492235546200001 2.11864119439 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
4 C -1.2622362999799999 3.53858156936 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
5 C -0.013012745360000001 1.41994037497 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
6 C 1.21018531854 2.1411799305 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
7 C 1.19717257318 3.5611203054700002 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
8 C 2.4463961278 1.44247911108 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
9 C 3.6695941917000003 2.16371866661 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
10 C 3.6565814463399997 3.5836590415800003 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
11 C 6.1159903195 3.6061977776900003 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
12 C -11.1389100287 7.70824774981 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
13 C -8.66648841018 6.31084611096 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
14 C -8.67950115554 7.73078648593 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
15 C -7.43027760092 5.61214529153 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
16 C -6.20707953702 6.3333848470700005 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
17 C -6.22009228238 7.753325222039999 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
18 C -4.9578559824 4.214743652679999 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
19 C -4.97086872776 5.6346840276400005 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
20 C -3.74767066386 6.35592358318 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
21 C -3.76068340922 7.7758639581499995 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
22 C -2.4984471092400002 4.23728238879 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
23 C -2.5114598546 5.657222763750001 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
24 C -1.2882617907 6.3784623192900005 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
25 C -1.30127453606 7.79840269426 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
26 C -0.03903823608 4.2598211249 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
27 C -0.052050981440000005 5.67976149986 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
28 C 1.1711470824599999 6.4010010554 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
29 C 1.1581343371 7.82094143037 10.0 2.0 2.0 0.0 0.0 0.0 0.0 0
...
11885 C -2.4984471092400002 129.95835241353998 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11886 C -2.48543436388 131.37829278850998 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11887 C -1.2882617907 127.81717248304 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11888 C -1.27524904534 129.237112858 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11889 C -0.03903823608 129.93581367743 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11890 C -0.026025490720000002 131.3557540524 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11891 C 1.1711470824599999 127.79463374693 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11892 C 1.1841598278199998 129.21457412189 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11893 C 2.42037063708 129.91327494132 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11894 C 2.43338338244 131.33321531629002 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11895 C 3.63055595562 127.77209501082 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11896 C 3.64356870098 129.19203538578 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11897 C 4.87977951024 129.89073620521 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11898 C 4.8927922556 131.31067658018 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11899 C 6.08996482878 127.74955627471 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11900 C 6.1029775741400005 129.16949664967 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11901 C 7.339188383400001 129.86819746909998 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11902 C 8.54937370193 127.7270175386 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11903 C 8.5623864473 129.14695791356 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11904 C 11.008782575089999 127.70447880248 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11905 C -1.2492235546200001 132.07699360794 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11906 C 1.21018531854 132.05445487182 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11907 C 1.2231980639 133.47439524679 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
11908 C 3.6695941917000003 132.03191613571 13.35 2.0 2.0 0.0 0.0 0.0 0.0 0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit            Ang
<Atoms.UnitVectors
        134.1956329346        0.0000000000        0.0000000000
        -67.0978164673      116.2168271983        0.0000000000
        0.000000000000        0.0000000000        20.0000000000
Atoms.UnitVectors>

===========================================================================

I change the unit and also change the position coordinate , but it doesn't helps .

Regards,
LinTzuChing

メンテ
Re: error:mpirun noticed that process rank 11 with PID 0 on node node01 exited on signal 8 ( No.3 )
Date: 2022/12/30 13:56
Name: Yung-Ting Lee

(1) Following the input file that you provided, there is no problem in a single calculation with MD.Type=Nomd after I tested the bottom-layer 29 atoms and the top-layer 23 atoms of the twist-bilayer graphene in the 54x54x1 primitive cell.

Due to the fact that this input file doesn't include all information of atomic coordinates, it is hard to check where errors take place.


(2) The error message "15 Format error for Atoms.SpeciesAndCoordinates" indicates that the format of atoms' species and coordinates is not correct in the input file.

Please check format and data for atomic coordinates carefully.


Best regards,
YT
メンテ
Re: error:mpirun noticed that process rank 11 with PID 0 on node node01 exited on signal 8 ( No.4 )
Date: 2022/12/31 22:49
Name: LinTzuChing  <j859679340@gmail.com>

Dear Yung-Ting Lee:

Thank you very much for your response ! I will try to check the format of the content. As the new year is coming, I wish you a happy new year here!

Best regards,
LinTzuChing
メンテ

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