BUG MPI always crashes

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BUG MPI always crashes

Postby recohen » Wed Aug 16, 2017 3:37 pm

I am getting a crash after the first iteration for a large system with LDA+U and DF2 vdW and have not been able to get past this changing many things. The error looks like:

ETOT 1 -397.67895452777 -3.977E+02 2.061E-03 8.769E+05
scprqt: <Vxc>= -2.6931088E-01 hartree

Simple mixing update:
residual square of the potential : 1.193092724287603E-002
Fatal error in MPI_Allreduce: Message truncated, error stack:
MPI_Allreduce(1555).................: MPI_Allreduce(sbuf=0x7ffd5fc4ceb4, rbuf=0x7ffd5fc4cca0, count=1, MPI_INTEGER, MPI_SUM, comm=0xc40000f4) failed
MPIR_Allreduce_impl(1396)...........: fail failed
MPIR_Allreduce_intra(890)...........: fail failed


I attached input. The other attachments are not allowed on the site.

Ron Cohen
Attachments
C20H16I4Fe2_AFM_U.in
input
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Re: BUG MPI always crashes

Postby recohen » Fri Aug 18, 2017 4:41 pm

I finally got an actual usable error message. It is:
-- !BUG
src_file: m_pawrhoij.F90
src_line: 1179
mpi_rank: 0
message: |
Wrong sizes sum[nrhoij_ij]/=nrhoij_out !
...


leave_new: decision taken to exit ...
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 0
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Re: BUG MPI always crashes

Postby torrent » Tue Aug 22, 2017 4:28 pm

Dear Ron,

I think I have found a bug fix from your test case.
Apparently, the parallelism over atoms (automatically activated) was not compatible with prtden<0.
So, I can propose 3 ways to run your case:
1- deactivate parallelism over atoms, setting paral_atom 0 in the input file (will be more memory consuming).
2- don't use prtden<0 if not necessary
3- change source code: I
In src/*/scfcv.F90 file, replace the following piece of code:
Code: Select all
     if(dtset%prtden<0.or.dtset%prtkden<0) then
!      Update the content of the header (evolving variables)
       bantot=hdr%bantot
       if (dtset%positron==0) then
         call hdr_update(hdr,bantot,etotal,energies%e_fermie,residm,&
&         rprimd,occ,pawrhoij,xred,dtset%amu_orig(:,1),&
&         comm_atom=mpi_enreg%comm_atom,mpi_atmtab=mpi_enreg%my_atmtab)
       else
         call hdr_update(hdr,bantot,electronpositron%e0,energies%e_fermie,residm,&
&         rprimd,occ,pawrhoij,xred,dtset%amu_orig(:,1),&
&         comm_atom=mpi_enreg%comm_atom,mpi_atmtab=mpi_enreg%my_atmtab)
       end if
     end if
by
Code: Select all
     if(dtset%prtden<0.or.dtset%prtkden<0) then
!      Update the content of the header (evolving variables)
       bantot=hdr%bantot
       if (dtset%positron==0) then
         call hdr_update(hdr,bantot,etotal,energies%e_fermie,residm,&
&         rprimd,occ,pawrhoij,xred,dtset%amu_orig(:,1))
       else
         call hdr_update(hdr,bantot,electronpositron%e0,energies%e_fermie,residm,&
&         rprimd,occ,pawrhoij,xred,dtset%amu_orig(:,1))
       end if
     end if


I also found an inconsistency in your input file:
PAW is not compatible with vdw_xc=2 (only vdw_xc=5,6,7).
This was not warned by the code (I have change this now for the next version).
I don't know what the code is doing if you put vdw_xc=2 + PAW... apparently it doesn't crash but...

Regards,
Marc Torrent
CEA - Bruyères-le-Chatel
France
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Re: BUG MPI always crashes

Postby recohen » Tue Aug 22, 2017 5:59 pm

Thank you so much! So as I understand it, there is way to do DF2 and DFT+U, because I think DFT+U requires PAWs. This kind of sinks what I wanted to do. I either have to drop the +U or use a different vdw functional, if I understand properly. Thank you so much for figuring this all out!

Ron
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Re: BUG MPI always crashes

Postby recohen » Wed Aug 23, 2017 12:26 pm

Again, thanks for ll the help! But I seem to be having the same or similar problem after setting prtden to 1, switching to ONCV norm-conserving pseudopotentials, setting up a spin-polarized computation explicitly, and getting rid of +U.

ITER STEP NUMBER 1
vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1
You should try to get npband*bandpp= 49
For information matrix size is 208468
You should try to get npband*bandpp= 49
For information matrix size is 208468

[0] WARNING: GLOBAL:DEADLOCK:NO_PROGRESS: warning
[0] WARNING: Processes have been blocked on average inside MPI for the last 5:00 minutes:
[0] WARNING: either the application has a load imbalance or a deadlock which is not detected
[0] WARNING: because at least one process polls for message completion instead of blocking
[0] WARNING: inside MPI.
[0] WARNING: [0] no progress observed for over 0:00 minutes, process is currently in MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2adeeb6267c0, *sendcounts=0x2ade6d07e8e0, *sdispls=0x2ade6d07e980, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2adeebfbe100, *recvcounts=0x2ade6d07e8c0, *rdispls=0x2ade6d07e920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc400000e CART_SUB CART_CREATE CREATE COMM_WORLD [0:1], *ierr=0x7ffeb9769374)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [1] no progress observed for over 0:00 minutes, process is currently in MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2af022e26760, *sendcounts=0x2aefa42f6920, *sdispls=0x2aefa42f69c0, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2af02348d100, *recvcounts=0x2aefa42f6900, *rdispls=0x2aefa42f6960, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [0:1], *ierr=0x7ffe845494f4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [2] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b0eac2efae0, *sendcounts=0x2b0e321e2920, *sdispls=0x2b0e321e29c0, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b0eacc88d00, *recvcounts=0x2b0e321e2900, *rdispls=0x2b0e321e2960, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [2:3], *ierr=0x7ffeecc16274)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [3] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2ac278c82b20, *sendcounts=0x2ac1fec1a920, *sdispls=0x2ac1fec1a9c0, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2ac27961bd40, *recvcounts=0x2ac1fec1a900, *rdispls=0x2ac1fec1a960, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [2:3], *ierr=0x7ffd4990e8f4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [4] no progress observed for over 0:00 minutes, process is currently in MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2ab905021300, *sendcounts=0x2ab88aca6900, *sdispls=0x2ab88aca6960, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2ab903fb7a80, *recvcounts=0x2ab88aca6920, *rdispls=0x2ab88aca69c0, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [4:5], *ierr=0x7fff881a2474)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [5] no progress observed for over 0:00 minutes, process is currently in MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b4a4b48e340, *sendcounts=0x2b49d04d6900, *sdispls=0x2b49d04d6960, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b4a4a424ac0, *recvcounts=0x2b49d04d6920, *rdispls=0x2b49d04d69c0, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [4:5], *ierr=0x7ffdbd2992f4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [6] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b0ea0556c20, *sendcounts=0x2b0e26416920, *sdispls=0x2b0e264169c0, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b0ea0eee480, *recvcounts=0x2b0e26416900, *rdispls=0x2b0e26416960, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [6:7], *ierr=0x7ffc260357f4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [7] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2aed8d9a6b80, *sendcounts=0x2aed135aa920, *sdispls=0x2aed135aa9c0, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2aed8e33e480, *recvcounts=0x2aed135aa900, *rdispls=0x2aed135aa960, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [6:7], *ierr=0x7fff6b3d0974)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [8] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b110ee27680, *sendcounts=0x2b1094582920, *sdispls=0x2b10945829c0, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b110f48d700, *recvcounts=0x2b1094582900, *rdispls=0x2b1094582960, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [8:9], *ierr=0x7ffe3cfecef4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [9] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b780008c620, *sendcounts=0x2b7785eb2920, *sdispls=0x2b7785eb29c0, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b7800a23700, *recvcounts=0x2b7785eb2900, *rdispls=0x2b7785eb2960, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [8:9], *ierr=0x7ffd00d81374)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [10] last MPI call:
[0] WARNING: mpi_comm_size_(comm=0xffffffffc4000005 CART_SUB CART_CREATE CREATE COMM_WORLD [10], *size=0x2b8336322f6c, *ierr=0x2b8336324634)
[0] WARNING: [11] last MPI call:
[0] WARNING: mpi_comm_size_(comm=0xffffffffc4000005 CART_SUB CART_CREATE CREATE COMM_WORLD [11], *size=0x2b1af06f6f6c, *ierr=0x2b1af06f8634)
[0] WARNING: [12] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2ba6f19a7420, *sendcounts=0x2ba677ba6960, *sdispls=0x2ba677ba6900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2ba6f3c0d140, *recvcounts=0x2ba677ba69c0, *rdispls=0x2ba677ba6920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [12:13], *ierr=0x7ffe70f15574)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [13] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2ae403626420, *sendcounts=0x2ae3894c2960, *sdispls=0x2ae3894c2900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2ae40588c140, *recvcounts=0x2ae3894c29c0, *rdispls=0x2ae3894c2920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [12:13], *ierr=0x7ffe27d8f374)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [14] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b7766e27240, *sendcounts=0x2b76f01ca960, *sdispls=0x2b76f01ca900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b76f2cb7380, *recvcounts=0x2b76f01ca9c0, *rdispls=0x2b76f01ca920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [14:15], *ierr=0x7ffe99c55ef4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [15] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b5162e27240, *sendcounts=0x2b50e8d2e960, *sdispls=0x2b50e8d2e900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b50eb81b380, *recvcounts=0x2b50e8d2e9c0, *rdispls=0x2b50e8d2e920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [14:15], *ierr=0x7fff1c49f774)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [16] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b8b86e27240, *sendcounts=0x2b8b0c21e960, *sdispls=0x2b8b0c21e900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b8b0f454700, *recvcounts=0x2b8b0c21e9c0, *rdispls=0x2b8b0c21e920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [16:17], *ierr=0x7ffdad5caa74)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [17] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2abb419a6280, *sendcounts=0x2abac77e6960, *sdispls=0x2abac77e6900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2abb43c0b740, *recvcounts=0x2abac77e69c0, *rdispls=0x2abac77e6920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [16:17], *ierr=0x7ffc23009174)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [18] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2ab4b5da83e0, *sendcounts=0x2ab43bf92960, *sdispls=0x2ab43bf92900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2ab4414d6100, *recvcounts=0x2ab43bf929c0, *rdispls=0x2ab43bf92920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [18:19], *ierr=0x7ffe479617f4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [19] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b407fa26420, *sendcounts=0x2b40057ba960, *sdispls=0x2b40057ba900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b4081c8c140, *recvcounts=0x2b40057ba9c0, *rdispls=0x2b40057ba920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [18:19], *ierr=0x7ffd5f9625f4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [20] no progress observed for over 0:00 minutes, process is currently in MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2adcbee26780, *sendcounts=0x2adc441ce920, *sdispls=0x2adc441ce9c0, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2adc47a669c0, *recvcounts=0x2adc441ce900, *rdispls=0x2adc441ce960, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [20:21], *ierr=0x7fff0a328874)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [21] no progress observed for over 0:00 minutes, process is currently in MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b708ee26740, *sendcounts=0x2b701475a920, *sdispls=0x2b701475a9c0, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b708f48e980, *recvcounts=0x2b701475a900, *rdispls=0x2b701475a960, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [20:21], *ierr=0x7ffec154bd74)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [22] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2b6e46e27680, *sendcounts=0x2b6dccb5a960, *sdispls=0x2b6dccb5a900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2b6e4748d840, *recvcounts=0x2b6dccb5a9c0, *rdispls=0x2b6dccb5a920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [22:23], *ierr=0x7ffef3f170f4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [23] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2ba07c08c620, *sendcounts=0x2ba001ec6960, *sdispls=0x2ba001ec6900, sendtype=MPI_DOUBLE_PRECISION, *recvbuf=0x2ba07c6f2840, *recvcounts=0x2ba001ec69c0, *rdispls=0x2ba001ec6920, recvtype=MPI_DOUBLE_PRECISION, comm=0xffffffffc4000007 CART_SUB CART_CREATE CREATE COMM_WORLD [22:23], *ierr=0x7ffe1b2644f4)
[0] WARNING: m_xmpi_mp_xmpi_alltoallv_dp2d_ (/mnt/beegfs/bin/abinit)
[0] WARNING: [24] last MPI call:
[0] WARNING: mpi_comm_size_(comm=0xffffffffc4000005 CART_SUB CART_CREATE CREATE COMM_WORLD [24], *size=0x2af9a73c8f6c, *ierr=0x2af9a73ca634)
[0] WARNING: [25] last MPI call:
[0] WARNING: mpi_comm_size_(comm=0xffffffffc4000005 CART_SUB CART_CREATE CREATE COMM_WORLD [25], *size=0x2b1c58b9df6c, *ierr=0x2b1c58b9f634)
[0] WARNING: [26] last MPI call:
[0] WARNING: mpi_wtime_()
[0] WARNING: [27] last MPI call:
[0] WARNING: mpi_wtime_()
[0] WARNING: [28] last MPI call:
[0] WARNING: mpi_alltoallv_(*sendbuf=0x2abcc6e25b20, *sendcounts=0x2abc4c6be920, *sdispls=0x2abc4c6be9c0, se

This is with files:
C20H16I4Fe2_AFM.in
C20H16I4Fe2_AFM.out
gs_i
gs_o
gs_g
/mnt/beegfs/rcohen/PSEUDO/Fe.psp8
/mnt/beegfs/rcohen/PSEUDO/Fe.psp8
/mnt/beegfs/rcohen/PSEUDO/C.psp8
/mnt/beegfs/rcohen/PSEUDO/H.psp8
/mnt/beegfs/rcohen/PSEUDO/I.psp8

and the attached input file
Attachments
C20H16I4Fe2_AFM.in
input file
(2.98 KiB) Downloaded 4 times
recohen
 
Posts: 34
Joined: Tue Apr 30, 2013 10:48 pm

Re: BUG MPI always crashes

Postby recohen » Wed Aug 23, 2017 12:55 pm

I recompiled 8.4.3 with the debugging intel MPI library and now it is running. Not sure if that was the fix, or if something else was corrupted in the build. I simply did
export I_MPI_LINK=dbg_mt
configured and make
We will see.
recohen
 
Posts: 34
Joined: Tue Apr 30, 2013 10:48 pm

Re: BUG MPI always crashes

Postby recohen » Tue Jan 02, 2018 6:49 pm

Things are worse than I realized. After much work with abinit, seems the vdw_xc 2 flag (or 1) does nothing! This is true even in the test case abinit-8.6.1/tests/vdwxc where running without all the vdw flags in the example gives exactly the same result as running with them! It would be great if someone could look at this.
recohen
 
Posts: 34
Joined: Tue Apr 30, 2013 10:48 pm


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