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I am trying to do response function calculations (acoustic phonons ) only at gamma point for an amorphous material. I have just 2 datasets. The calculation stops after suggesting the first perturbation in dataset2 with the following message:

-inwffil : will read wavefunctions from disk file AN-trf2_1o_DS1_WFK
mpid_irecv_done(98)......: read from socket failed - request state:recv(pde)doneFatal error in MPI_Allreduce: Other MPI error, error stack:
MPI_Allreduce(855).......: MPI_Allreduce(sbuf=MPI_IN_PLACE, rbuf=0x5fcfe30, count=1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD) failed
MPIR_Allreduce_impl(712).:
MPIR_Allreduce_intra(357):

My input file is:

# Amorphous : computation of the phonon spectrum only at Gamma

ndtset 2
#Set 1 : ground state self-consistency

getwfk1 0 # Cancel default

kptopt 0
nkpt 1
kpt 0.0 0.0 0.0
kptnrm 1
wtk 1
nqpt1 0 # Cancel default
tolvrs1 1.0d-18 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default
iscf1 5

#Q vectors for all datasets

#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# q with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.

nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)
# This is the default for all datasets and must
# be explicitly turned off for dataset 1.

qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
#Sets 2: Finite-wave-vector phonon calculations (defaults for all datasets\
)

getwfk2 1 # Use GS wave functions from dataset1
rfphon2 1 # Do phonon response
rfatpol2 1 108 # Treat displacements of all atoms
rfdir2 1 1 1 # Do all directions (symmetry will be used)
tolvrs2 1.0d-8 # This default is active for sets 3-10
iscf2 5
istwfk 1

#Common input variables

#Definition of the unit cell
acell 3*3.3117199435 angstrom

rprim -1.5000000000000000 1.5000000000000000 1.5000000000000000
1.5000000000000000 -1.5000000000000000 1.5000000000000000
1.5000000000000000 1.5000000000000000 -1.5000000000000000


#Definition of the atom types
ntypat 1 # There are two types of atom
znucl 7
#Definition of the atoms
natom 108 # There are two atoms
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 # The first is of type 1 (N)


xred 0.8130160177494788 0.1757315498366266 0.3248578227112806
0.3429312961825765 0.0442785404895806 0.0336136472520584
0.3324777200304749 0.5129918853946999 0.0208216800825511
0.2431906741666526 0.3051057513876019 0.2736127470252130
0.5487438263426677 0.4441501819962748 0.0215256271300082
0.1914286589691661 0.2234618772257174 0.8162592961928139
0.6875535395092165 0.4178997681454331 0.5975979036247738
0.8812623082496123 0.5838829160180711 0.9234477367844971
0.7462221827155170 0.4143156450393835 0.8749962397782874
0.7630857389184649 0.1455775172588278 0.7886159239527204
0.1498892005332667 0.9857097914293843 0.4355941110931782
0.3843992592666841 0.9396481564188619 0.2305656566596525
0.6008594216810004 0.6281370991116373 0.0843197536222276
0.3815345965943479 0.8323843522007868 0.8196681133205002
0.5255155382138532 0.6300825723123636 0.8281451907118240
0.0635502000992872 0.8397597397005102 0.7860593572312710
0.3831257514917910 0.9123183010369859 0.0678235622034737
0.4349259128953568 0.3609286524420421 0.8412549179196446
0.6414406765802598 0.8966213338922941 0.0747374802179394
0.4610566929634506 0.6375976612586987 0.5152267893650544
0.5511806051364921 0.1686199892080638 0.8470282949342328
0.2214652947381475 0.7483303593214222 0.9324212425692346
0.0465869050699051 0.9760223137257701 0.0257963883267023
0.7828907172221130 0.6920133271737282 0.1215389911389197
0.9623470477157192 0.5541875501041533 0.6881461565715309
0.3650983361404754 0.0938434055530704 0.2910827893836480
0.4392067806790457 0.4448620326110182 0.7436801874891039
0.2342584878199819 0.6762427456485480 0.7705712183433477
0.2791636023973735 0.2480436958178373 0.9831989641444689
0.0734166019182625 0.2387408269610022 0.2504686446456189
0.6027835664785569 0.8637809829522247 0.2889702638256039
0.1201966881832198 0.7649041011659539 0.2058933718783597
0.6024558009704177 0.5191159464016369 0.3753906102934843
0.9699034651386796 0.7636020298997852 0.6066994300379820
0.4946673425389653 0.5147010907477978 0.5578656640415018
0.9611845688551471 0.9748466560355827 0.5650242728040207
0.3714795075305704 0.4205792698299993 0.0977319110159642
0.8901845669503472 0.5883687347793883 0.5555720810513353
0.9344979234287909 0.1000960148848839 0.5361722784907488
0.6414223125073159 0.9952467603500262 0.6325696460044256
0.4122051176570543 0.7356344642739888 0.6134382508966235
0.8607120755576113 0.4093864394350520 0.1195453331990616
0.6277840902709324 0.3914696238636060 0.7095011003131335
0.6753535121903019 0.1485854440763549 0.4989873067946183
0.0415388414756196 0.6244657414268109 0.0443337678943132
0.2500155633182875 0.5203458308161741 0.7495698006228058
0.2307177522374204 0.8624626913041311 0.5851431942927091
0.1659216310225975 0.6317667541432649 0.9849799447648382
0.8361457113831566 0.4560738604121456 0.3841008924689714
0.9331369916110690 0.3882073679568211 0.6367295101426342
0.8167712710903519 0.5113160073840073 0.2446266377099638
0.0627363855917772 0.2909537279405925 0.7987234417810843
0.9679023409736427 0.6774635334504976 0.3241908784738052
0.0466420311424068 0.4793798906230599 0.1961912897491185
0.1037902270533904 0.9134140407653646 0.2546050497383721
0.7057998007176269 0.6621721449635012 0.3642291321765143
0.8263882343625595 0.7104413352281320 0.9926528359906320
0.6986756652943966 0.6890902667154393 0.8420306339946289
0.9954958147375939 0.8059670910249322 0.8921277771002879
0.6390254680608967 0.1327573248893780 0.2194859023376469
0.0943041671042804 0.3747622353265150 0.0933345678972929
0.9222874686784249 0.9987033897221619 0.2517714467341967
0.2288180784861368 0.4468914442866088 0.5747336064483731
0.8377628009466354 0.3126195128965971 0.8198164097517611
0.6587618748256439 0.5485666517692266 0.5576682379471298
0.4890526032032668 0.2078011741004118 0.6120262640432785
0.6999269328186660 0.8789582150683877 0.5666950344369763
0.5523203238446494 0.3512705660980586 0.2481439360816911
0.3915782613592034 0.2093215790408025 0.1763435835610476
0.3139724304674305 0.9241654710320247 0.7596067779040705
0.4786752950128024 0.9002070871750240 0.6138843398035354
0.8029027628721237 0.8526287842303180 0.6993930259210350
0.3696339754751126 0.3376310080232098 0.4312099794279740
0.6398993498667408 0.2640454882303698 0.4479602797310339
0.0707283225496702 0.1686334354513262 0.3610213602792848
0.9175919150179462 0.3637136813302762 0.4042182192769292
0.6717294176341161 0.9416471518714151 0.8549348640039246
0.0248951480149397 0.3673512915425131 0.9329526448419692
0.3479360266560654 0.9201774150334965 0.5089562850016044
0.8122598716436762 0.9686966743435224 0.0946142373068932
0.1680232203938896 0.2593393212681419 0.5421840000668821
0.9570723309827368 0.0331446824753385 0.8036845439950486
0.5290245042114093 0.9618680933856144 0.3714340011852157
0.3655855114674203 0.1868006206766483 0.4597300998408066
0.5286466564189000 0.7052959280784696 0.9914944955948060
0.0600579293596462 0.1045959348981857 0.9781598246076372
0.1035385024914013 0.6848001301784876 0.4702619610706428
0.5316009047608828 0.2120589313809527 0.9883377812684555
0.9852719144675368 0.8566356659709653 0.4061021375935951
0.7330424045219568 0.8235879999985902 0.8035981813015344
0.6398044564822152 0.7780229557078393 0.3820804145254184
0.2312687961259487 0.9799533867701860 0.8583863609275603
0.1436368580477339 0.0671246548707545 0.6856595905536829
0.1461819902272011 0.5506614734830784 0.3833278628156944
0.8493707120177416 0.8541564003080626 0.2736773839651115
0.0921047731957114 0.4442459457938382 0.4529623746522548
0.8008815518878357 0.1146319169106599 0.4443391067331032
0.5621739469004955 0.9158597652382123 0.9246594470092597
0.3684744672000609 0.5607915243938753 0.3325692490684210
0.1652593680151788 0.0223505747799099 0.1922183472026395
0.8091313508296132 0.1203606593445052 0.9473196168365289
0.8078744730927412 0.2301746795118218 0.0983460289208407
0.0895595442885433 0.4008974382802324 0.7287555133549494
0.3210136974744379 0.6519153561486326 0.1193064286477226
0.2514957448411572 0.7626562732204745 0.3357160335478349
0.3433556009211076 0.6860405660666052 0.2942265483717832
0.4238785192740631 0.1899829826886943 0.7305753432724540
0.6502754167035072 0.1861691082379954 0.1018435493590638
#Gives the number of band, explicitely (do not take the default)
nband 540
enunit 2

#Exchange-correlation functional

ixc 11 # GGA

#Definition of the planewave basis set

ecut 900 eV

#Definition of the k-point grid
ngkpt 1 1 1
nshiftk 1 # Use one copy of grid only (default)
shiftk 0.0 0.0 0.0 # This gives the usual fcc Monkhorst-Pack grid


#Definition of the SCF procedure
iscf 5 # Self-consistent calculation, using algorithm 5
nstep 5000 # Maximal number of SCF cycles
diemac 2.0
optforces 1

What am I doing wrong..?
Uma

Did you compile the code with the option --enable-mpi-inplace?
In this case, could you try to disable inplace MPI operations
(rerun configure without --enable-mpi-inplace, touch the file /src/12_hide_mpi/m_xmpi.F90 and issue make)

Hope it helps

Thank you. I shall try doing this and post the effect.
Uma

Since the cluster administrators wanted me to check if there could be any other problem(particularly memory requirements,) before reconfiguring, I submitted the job with the same input file I have posted earlier with the following changes. istwfk=1, nsym=1, nbands =270 and using 160 processors. I got the following error message:

Subroutine Unknown:0:BUG
Reading option of rwwf. One should have npw=npw1
However, npw=999293461, and npw1=30093.
Action : contact ABINIT group.

.Delivered 10 WARNINGs and 12 COMMENTs to log file.


Could you suggest a solution for this..

Uma