Fatal error in PMPI_Allreduce: Invalid communicator, error stack

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zhaoru_sun1
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Fatal error in PMPI_Allreduce: Invalid communicator, error stack

#1 Post by zhaoru_sun1 » Tue Mar 02, 2021 5:54 am

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!
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merzuk.kaltak
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Re: Fatal error in PMPI_Allreduce: Invalid communicator, error stack

#2 Post by merzuk.kaltak » Thu Mar 04, 2021 2:29 pm

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

Code: Select all

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:

Code: Select all

✗ 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
CGA:  16    -0.148255327601E+04   -0.92992E+01   -0.84307E+01   768   0.979E+02 0.497E+01
CGA:  17    -0.149529526938E+04   -0.12742E+02   -0.11378E+02   768   0.191E+03-0.480E+01
CGA:  18    -0.150340929357E+04   -0.81140E+01   -0.10563E+02   768   0.955E+02-0.196E+02
CGA:  19    -0.150810790999E+04   -0.46986E+01   -0.44302E+01   768   0.101E+03 0.336E+01
CGA:  20    -0.151066531831E+04   -0.25574E+01   -0.34835E+01   768   0.562E+02-0.185E+02
CGA:  21    -0.151312634069E+04   -0.24610E+01   -0.23355E+01   768   0.784E+02 0.321E+01
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CGA:  23    -0.151958440095E+04   -0.36949E+01   -0.37356E+01   768   0.336E+02 0.565E+00
CGA:  24    -0.152098209574E+04   -0.13977E+01   -0.12612E+01   768   0.342E+02 0.375E+01
CGA:  25    -0.152402265410E+04   -0.30406E+01   -0.29362E+01   768   0.742E+02-0.764E+00
CGA:  26    -0.152583354897E+04   -0.18109E+01   -0.20648E+01   768   0.247E+02-0.478E+01
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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
CGA:  36    -0.153641519958E+04   -0.25541E+00   -0.27546E+00   768   0.118E+02-0.380E+00
CGA:  37    -0.153695104845E+04   -0.53585E+00   -0.52693E+00   768   0.882E+01 0.152E+00
CGA:  38    -0.153729757878E+04   -0.34653E+00   -0.37123E+00   768   0.692E+01-0.373E+00
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
CGA:  43    -0.153861473341E+04   -0.11617E+00   -0.12134E+00   768   0.237E+01-0.132E+00
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
CGA:  48    -0.153951761267E+04   -0.10865E+00   -0.14857E+00   768   0.260E+01 0.140E+00
CGA:  49    -0.153972147699E+04   -0.20386E+00   -0.20436E+00   768   0.213E+01-0.250E+00
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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
CGA:  58    -0.154046335294E+04   -0.12814E-01   -0.16278E-01   768   0.740E+00-0.108E+00
CGA:  59    -0.154053221068E+04   -0.68858E-01   -0.68213E-01   768   0.235E+01 0.114E-01
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CGA:  61    -0.154059634673E+04   -0.16276E-01   -0.13239E-01   768   0.536E+00 0.178E+00
CGA:  62    -0.154061834527E+04   -0.21999E-01   -0.21051E-01   768   0.986E+00 0.155E-01
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CGA: 119    -0.154112307790E+04   -0.10770E-02   -0.10785E-02   768   0.422E-01-0.639E-04
CGA: 120    -0.154112400079E+04   -0.92289E-03   -0.90526E-03   768   0.525E-01-0.359E-03
CGA: 121    -0.154112521602E+04   -0.12152E-02   -0.12025E-02   768   0.513E-01-0.582E-03
CGA: 122    -0.154112632919E+04   -0.11132E-02   -0.11251E-02   768   0.838E-01 0.339E-03
CGA: 123    -0.154112816657E+04   -0.18374E-02   -0.18545E-02   768   0.278E-01 0.607E-03
CGA: 124    -0.154112874624E+04   -0.57967E-03   -0.57773E-03   768   0.334E-01-0.356E-04
CGA: 125    -0.154112981154E+04   -0.10653E-02   -0.10650E-02   768   0.533E-01 0.338E-04
CGA: 126    -0.154113073890E+04   -0.92736E-03   -0.92103E-03   768   0.199E-01 0.800E-04
CGA: 127    -0.154113131955E+04   -0.58065E-03   -0.58049E-03   768   0.340E-01 0.672E-04
CGA: 128    -0.154113200948E+04   -0.68992E-03   -0.69308E-03   768   0.260E-01 0.951E-04
SDA: 129    -0.154113283255E+04   -0.82307E-03   -0.82624E-03   768   0.384E-01-0.467E-03
CGA: 130    -0.154113343724E+04   -0.60469E-03   -0.60680E-03   768   0.113E-01-0.492E-04
CGA: 131    -0.154113388957E+04   -0.45233E-03   -0.45214E-03   768   0.162E-01 0.128E-04
CGA: 132    -0.154113417682E+04   -0.28725E-03   -0.28758E-03   768   0.139E-01 0.268E-05
CGA: 133    -0.154113517755E+04   -0.10007E-02   -0.99163E-03   768   0.135E-01 0.224E-03
CGA: 134    -0.154113581147E+04   -0.63392E-03   -0.64063E-03   768   0.114E-01-0.350E-03
CGA: 135    -0.154113665437E+04   -0.84290E-03   -0.84272E-03   768   0.366E-01-0.868E-05
CGA: 136    -0.154113713786E+04   -0.48349E-03   -0.49866E-03   768   0.634E-02-0.644E-03
CGA: 137    -0.154113736518E+04   -0.22732E-03   -0.22732E-03   768   0.114E-01 0.404E-05
CGA: 138    -0.154113794163E+04   -0.57645E-03   -0.57139E-03   768   0.999E-02 0.237E-03
CGA: 139    -0.154113808454E+04   -0.14290E-03   -0.14204E-03   768   0.517E-02 0.124E-04
CGA: 140    -0.154113837898E+04   -0.29444E-03   -0.29639E-03   768   0.569E-02-0.766E-04
CGA: 141    -0.154113857439E+04   -0.19541E-03   -0.19539E-03   768   0.915E-02 0.560E-05
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
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Re: Fatal error in PMPI_Allreduce: Invalid communicator, error stack

#3 Post by zhaoru_sun1 » Thu Mar 04, 2021 2:54 pm

merzuk.kaltak wrote:
Thu Mar 04, 2021 2:29 pm
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.

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