Fatal error in PMPI_Allreduce: Invalid communicator, error stack

[zhaoru_sun1]

Dear developers,

I am performing energy minimization on an interface slab structure Li/LiLaZrO-vac, but in the 22nd electronic step of the first ion step, the program was interrupted and the following error message was displayed (log files "1458572.out" and "vasp.log"):

Code: Select all

Abort(537470981) on node 71 (rank 71 in comm 0): Fatal error in PMPI_Allreduce: Invalid communicator, error stack:
PMPI_Allreduce(454): MPI_Allreduce(sbuf=0x7fffe380a628, rbuf=0xc56a238, count=1, datatype=MPI_INT, op=op=0x98000001, comm=comm=0x3bffffec) failed
PMPI_Allreduce(375): Invalid communicator
Abort(873015301) on node 2 (rank 2 in comm 0): Fatal error in PMPI_Allreduce: Invalid communicator, error stack:
PMPI_Allreduce(454): MPI_Allreduce(sbuf=0x7ffe7af274a8, rbuf=0xc6b9ab8, count=1, datatype=MPI_INT, op=op=0x98000001, comm=comm=0x3bffffec) failed
PMPI_Allreduce(375): Invalid communicator

Vasp version: Vasp 6.2.0
Compiler version: Intel 2019
All the related files have been attached.

I don't know what went wrong. Need your help. Thank you!

[merzuk.kaltak]

Dear Zhaoru,

you are performing a magnetic calculation with a quite complex structure without setting MAGMOM.
This is usually a very bad idea.
Typically, to improve convergence for complex magnetic systems one should set MAGMOM and tune AMIX (and perhaps BMIX).
This helps the density mixer during the convergence step.
As an example I have used your input file and used these flags in addition

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AMIX = 0.01
ALGO = All 
MAGMOM = 300*0 8*-4 7*4  1000*0

The line for MAGMOM is certainly wrong and I used it only because it was commented out in your input to demonstrate that
AMIX + MAGMOM helps to converge the electronic cycle. Most probably this is not how you want to set the magnetism and you should
change that according to your needs! However, with these changes I have the following OSZICAR for the first electronic step:

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✗ kaltakm@boson:/scratch/kaltakm/ErrorReports/SunZhaoru/test/redo$ cat OSZICAR 
       N       E                     dE             d eps       ncg     rms          ort
DAV:   1     0.216381438248E+05    0.21638E+05   -0.46730E+05   768   0.171E+03
DAV:   2     0.609464927878E+04   -0.15543E+05   -0.14291E+05   768   0.428E+02
DAV:   3     0.548495991719E+03   -0.55462E+04   -0.52040E+04   768   0.252E+02
DAV:   4    -0.130173922614E+04   -0.18502E+04   -0.16977E+04   768   0.137E+02
DAV:   5    -0.176137355306E+04   -0.45963E+03   -0.45447E+03   768   0.848E+01
SDA:   6    -0.651010552394E+03    0.11104E+04   -0.45447E+03   768   0.753E+04 0.000E+00
CGA:   7    -0.744722059754E+03   -0.93712E+02   -0.89357E+02   768   0.985E+04 0.479E+04
CGA:   8    -0.120955034526E+04   -0.46483E+03   -0.90371E+03   768   0.276E+04 0.143E+03
CGA:   9    -0.130405577134E+04   -0.94505E+02   -0.83283E+02   768   0.659E+03 0.753E+03
CGA:  10    -0.138357958405E+04   -0.79524E+02   -0.79054E+02   768   0.902E+03 0.850E+01
CGA:  11    -0.141016639050E+04   -0.26587E+02   -0.24511E+02   768   0.412E+03 0.456E+03
CGA:  12    -0.142783175494E+04   -0.17665E+02   -0.17357E+02   768   0.295E+03-0.132E+02
CGA:  13    -0.145257246005E+04   -0.24741E+02   -0.22789E+02   768   0.144E+03 0.281E+02
CGA:  14    -0.146385341117E+04   -0.11281E+02   -0.69306E+01   768   0.101E+03 0.843E+02
CGA:  15    -0.147325407113E+04   -0.94007E+01   -0.93399E+01   768   0.110E+03 0.510E+01
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CGA:  24    -0.152098209574E+04   -0.13977E+01   -0.12612E+01   768   0.342E+02 0.375E+01
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CGA:  26    -0.152583354897E+04   -0.18109E+01   -0.20648E+01   768   0.247E+02-0.478E+01
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CGA:  29    -0.153126061181E+04   -0.18338E+01   -0.18116E+01   768   0.117E+02-0.405E+00
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CGA:  33    -0.153497848299E+04   -0.77503E+00   -0.67019E+00   768   0.761E+01 0.898E+00
CGA:  34    -0.153539377530E+04   -0.41529E+00   -0.39539E+00   768   0.159E+02 0.199E+00
CGA:  35    -0.153615979021E+04   -0.76601E+00   -0.75557E+00   768   0.726E+01 0.303E+00
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CGA:  39    -0.153746729754E+04   -0.16972E+00   -0.17127E+00   768   0.561E+01-0.399E-01
CGA:  40    -0.153802574548E+04   -0.55845E+00   -0.55841E+00   768   0.513E+01-0.324E-01
CGA:  41    -0.153814406584E+04   -0.11832E+00   -0.11448E+00   768   0.386E+01 0.185E+00
CGA:  42    -0.153849855879E+04   -0.35449E+00   -0.35427E+00   768   0.617E+01 0.576E-01
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CGA:  44    -0.153888705393E+04   -0.27232E+00   -0.27050E+00   768   0.834E+01-0.107E-02
SDA:  45    -0.153907814824E+04   -0.19109E+00   -0.18945E+00   768   0.200E+01 0.778E-01
CGA:  46    -0.153927353345E+04   -0.19539E+00   -0.21052E+00   768   0.537E+01-0.468E+00
CGA:  47    -0.153940896329E+04   -0.13543E+00   -0.13497E+00   768   0.300E+01 0.701E-02
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CGA:  54    -0.154031511859E+04   -0.67369E-01   -0.76268E-01   768   0.158E+01 0.258E-01
CGA:  55    -0.154036530246E+04   -0.50184E-01   -0.44726E-01   768   0.754E+00 0.140E+00
CGA:  56    -0.154040455596E+04   -0.39254E-01   -0.36285E-01   768   0.168E+01 0.844E-02
CGA:  57    -0.154045053882E+04   -0.45983E-01   -0.45633E-01   768   0.712E+00 0.607E-02
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CGA:  59    -0.154053221068E+04   -0.68858E-01   -0.68213E-01   768   0.235E+01 0.114E-01
CGA:  60    -0.154058007056E+04   -0.47860E-01   -0.34357E-01   768   0.678E+00 0.820E+00
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CGA: 142    -0.154113874735E+04   -0.17295E-03   -0.17393E-03   768   0.359E-02-0.857E-05
CGA: 143    -0.154113887537E+04   -0.12802E-03   -0.12816E-03   768   0.271E-02-0.355E-04
CGA: 144    -0.154113895070E+04   -0.75325E-04   -0.75229E-04   768   0.493E-02-0.172E-04
CGA: 145    -0.154113919841E+04   -0.24772E-03   -0.24913E-03   768   0.616E-02-0.735E-04
CGA: 146    -0.154113931857E+04   -0.12016E-03   -0.11974E-03   768   0.293E-02-0.851E-05
CGA: 147    -0.154113946680E+04   -0.14823E-03   -0.14857E-03   768   0.764E-02-0.197E-04
CGA: 148    -0.154113960481E+04   -0.13800E-03   -0.13770E-03   768   0.191E-02-0.913E-05
CGA: 149    -0.154113975673E+04   -0.15192E-03   -0.15480E-03   768   0.726E-02-0.626E-04
CGA: 150    -0.154113989838E+04   -0.14165E-03   -0.14156E-03   768   0.502E-02-0.215E-04
CGA: 151    -0.154114005179E+04   -0.15341E-03   -0.15343E-03   768   0.226E-02-0.358E-05
CGA: 152    -0.154114015962E+04   -0.10783E-03   -0.10807E-03   768   0.505E-02-0.190E-04
CGA: 153    -0.154114026747E+04   -0.10785E-03   -0.10671E-03   768   0.345E-02-0.213E-04
CGA: 154    -0.154114037082E+04   -0.10335E-03   -0.10336E-03   768   0.357E-02-0.538E-05
CGA: 155    -0.154114047256E+04   -0.10174E-03   -0.10181E-03   768   0.120E-02 0.573E-05
CGA: 156    -0.154114054140E+04   -0.68835E-04   -0.68560E-04   768   0.523E-02 0.997E-05
CGA: 157    -0.154114067799E+04   -0.13660E-03   -0.13603E-03   768   0.155E-02-0.196E-04
CGA: 158    -0.154114072882E+04   -0.50830E-04   -0.50789E-04   768   0.135E-02-0.227E-04
CGA: 159    -0.154114076852E+04   -0.39700E-04   -0.39653E-04   768   0.251E-02-0.958E-05
SDA: 160    -0.154114084665E+04   -0.78124E-04   -0.78199E-04   768   0.815E-03 0.159E-04
CGA: 161    -0.154114086305E+04   -0.16402E-04   -0.16432E-04   768   0.835E-03 0.100E-05
CGA: 162    -0.154114089124E+04   -0.28186E-04   -0.28183E-04   768   0.115E-02 0.721E-05
CGA: 163    -0.154114091620E+04   -0.24965E-04   -0.24992E-04   768   0.514E-03 0.783E-06
CGA: 164    -0.154114094995E+04   -0.33752E-04   -0.34071E-04   768   0.434E-03-0.103E-04
CGA: 165    -0.154114098196E+04   -0.32008E-04   -0.31483E-04   768   0.598E-03 0.125E-04
CGA: 166    -0.154114100745E+04   -0.25490E-04   -0.25497E-04   768   0.676E-03-0.282E-05
CGA: 167    -0.154114101606E+04   -0.86134E-05   -0.85855E-05   768   0.285E-03 0.541E-06
CGA: 168    -0.154114105528E+04   -0.39212E-04   -0.38970E-04   768   0.322E-03 0.170E-05
CGA: 169    -0.154114106406E+04   -0.87852E-05   -0.87508E-05   768   0.401E-03-0.292E-05
CGA: 170    -0.154114107850E+04   -0.14436E-04   -0.14423E-04   768   0.693E-03-0.337E-05
CGA: 171    -0.154114109148E+04   -0.12983E-04   -0.12983E-04   768   0.264E-03-0.210E-05
CGA: 172    -0.154114110016E+04   -0.86784E-05   -0.86967E-05   768   0.154E-03 0.276E-05
CGA: 173    -0.154114111135E+04   -0.11189E-04   -0.11522E-04   768   0.405E-03-0.960E-05
CGA: 174    -0.154114111579E+04   -0.44420E-05   -0.43314E-05   768   0.111E-03-0.457E-05
CGA: 175    -0.154114112640E+04   -0.10607E-04   -0.10564E-04   768   0.435E-03 0.372E-06
CGA: 176    -0.154114113145E+04   -0.50525E-05   -0.50444E-05   768   0.123E-03 0.547E-06
   1 F= -.15411411E+04 E0= -.15410824E+04  d E =-.154114E+04  mag=     4.1017
   ....

Also, ALGO = ALL is more robust than other electronic minimization algorithms.

[zhaoru_sun1]

you are performing a magnetic calculation with a quite complex structure without setting MAGMOM.
This is usually a very bad idea.
Typically, to improve convergence for complex magnetic systems one should set MAGMOM and tune AMIX (and perhaps BMIX).
This helps the density mixer during the convergence step.
As an example I have used your input file and used these flags in addition
Also, ALGO = ALL is more robust than other electronic minimization algorithms.

Thanks for the test. These suggestions are very useful! I will consider MAGMOM and AMIX more carefully, which I used to ignore.

[msaad22@uic.edu]

Hello,
I am optimizing a large molecule over nickel surface. I got the same problem, however I am specifying the MAGMOM.
What makes me confused is the same system works well and gave output for different position of the molecule over the surface.
If anyone have explanation for this situation, I will appreciate it.

[alexey.tal]

Hi msaad22,

Have you tried adjusting the charge density mixer parameters as Merzuk suggested? The reason why you see this problem could be related to the "bad" starting atomic or magnetic structure. If adjusting the density mixer doesn't solve your problem, I would suggest that you create a new thread and provide more details including input and output files (see forum guidelines).