[QE-users] [QE-GPU] How to "Fill the CPU with OpenMP threads" to run QE-GPU
Pietro Bonfa'
pietro.bonfa at unipr.it
Fri Oct 8 15:50:38 CEST 2021
Dear Anson,
I guess there is something wrong in your scripts.
Look at the following lines taken from your email:
----
Parallel version (MPI & OpenMP), running on 784 processor cores
Number of MPI processes: 28
Threads/MPI process: 28
MPI processes distributed on 1 nodes
----
waaay too many processes spanning way too many threads for a single node.
Start simple: 1 MPI running on 1 GPU and no threads (export
OMP_NUM_THREADS=1). Then try to increase the number of threads.
Kind regards,
Pietro
On 10/8/21 15:17, Anson Thomas wrote:
> I am trying to run GPU enabled QE (QE 6.8 running on Ubuntu 18.04.5 LTS
> (GNU/Linux 4.15.0-135-generic x86_64) System Configuration: Processor:
> Intel Xeon Gold 5120 CPU 2.20 GHz (2 Processor) RAM: 96 GB HDD: 6 TB
> Graphics Card: NVIDIA Quadro P5000 (16 GB))
>
> I am successfully able to run small jobs (with dynamical ram ~1GB).
> However, when going to even larger systems (less than 16GB), the output
> abruptly stops during the first iteration(attached below)
>
> Program PWSCF v.6.8 starts on 8Oct2021 at 10:33:9
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
> URL http://www.quantum-espresso.org
> <http://www.quantum-espresso.org/
>
> in publications or presentations arising from this work. More
> details at
> http://www.quantum-espresso.org/quote
> <http://www.quantum-espresso.org/quote>>
> Parallel version (MPI & OpenMP), running on 784 processor cores
> Number of MPI processes: 28
> Threads/MPI process: 28
>
> MPI processes distributed on 1 nodes
> R & G space division: proc/nbgrp/npool/nimage = 28
> 43440 MiB available memory on the printing compute node when the
> environment starts
> Reading input from 001.in
> <http://001.in/>> Warning: card &CELL ignored
> Warning: card / ignored
>
> Current dimensions of program PWSCF are:
> Max number of different atomic species (ntypx) = 10
> Max number of k-points (npk) = 40000
> Max angular momentum in pseudopotentials (lmaxx) = 4
> file Ti.pbe-spn-rrkjus_psl.1.0.0.upf: wavefunction(s) 3S 3D
> renormalized
>
> gamma-point specific algorithms are used
> Found symmetry operation: I + ( -0.0000 -0.5000 0.0000)
> This is a supercell, fractional translations are disabled
>
> Subspace diagonalization in iterative solution of the eigenvalue
> problem:
> a serial algorithm will be used
>
> Parallelization info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Min 637 232 57 81572 18102 2258
> Max 640 234 60 81588 18118 2266
> Sum 17865 6549 1633 2284245 507201 63345
> Using Slab Decomposition
>
>
> bravais-lattice index = 14
> lattice parameter (alat) = 21.0379 a.u.
> unit-cell volume = 9204.2807 (a.u.)^3
> number of atoms/cell = 36
> number of atomic types = 2
> number of electrons = 288.00
> number of Kohn-Sham states= 173
> kinetic-energy cutoff = 55.0000 Ry
> charge density cutoff = 600.0000 Ry
> scf convergence threshold = 1.0E-06
> mixing beta = 0.4000
> number of iterations used = 8 local-TF mixing
> energy convergence thresh.= 1.0E-04
> force convergence thresh. = 1.0E-03
> Exchange-correlation= PBE
> ( 1 4 3 4 0 0 0)
> nstep = 500
>
>
> GPU acceleration is ACTIVE.
>
> Message from routine print_cuda_info:
> High GPU oversubscription detected. Are you sure this is what you
> want?
>
> GPU used by master process:
>
> Device Number: 0
> Device name: Quadro P5000
> Compute capability : 61
> Ratio of single to double precision performance : 32
> Memory Clock Rate (KHz): 4513000
> Memory Bus Width (bits): 256
> Peak Memory Bandwidth (GB/s): 288.83
>
> celldm(1)= 21.037943 celldm(2)= 1.000000 celldm(3)= 2.419041
> celldm(4)= -0.766650 celldm(5)= -0.766650 celldm(6)= 0.533303
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( 1.000000 0.000000 0.000000 )
> a(2) = ( 0.533303 0.845924 0.000000 )
> a(3) = ( -1.854558 -1.023161 1.168553 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 1.000000 -0.630438 1.035056 )
> b(2) = ( -0.000000 1.182139 1.035056 )
> b(3) = ( 0.000000 0.000000 0.855759 )
>
>
> PseudoPot. # 1 for Ti read from file:
> ../Ti.pbe-spn-rrkjus_psl.1.0.0.upf
> MD5 check sum: e281089c08e14b8efcf92e44a67ada65
> Pseudo is Ultrasoft + core correction, Zval = 12.0
> Generated using "atomic" code by A. Dal Corso v.6.2.2
> Using radial grid of 1177 points, 6 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> l(5) = 2
> l(6) = 2
> Q(r) pseudized with 0 coefficients
>
>
> PseudoPot. # 2 for O read from file:
> ../O.pbe-n-rrkjus_psl.1.0.0.upf
> MD5 check sum: 91400c9766925bcf19f520983a725ff0
> Pseudo is Ultrasoft + core correction, Zval = 6.0
> Generated using "atomic" code by A. Dal Corso v.6.3MaX
> Using radial grid of 1095 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 0 coefficients
>
>
> atomic species valence mass pseudopotential
> Ti 12.00 47.86700 Ti( 1.00)
> O 6.00 15.99940 O ( 1.00)
>
> Starting magnetic structure
> atomic species magnetization
> Ti 0.200
> O 0.000
>
> No symmetry found
>
>
> s frac. trans.
>
> isym = 1 identity
>
> cryst. s( 1) = ( 1 0 0 )
> ( 0 1 0 )
> ( 0 0 1 )
>
> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
> ( 0.0000000 1.0000000 0.0000000 )
> ( 0.0000000 0.0000000 1.0000000 )
>
>
> point group C_1 (1)
> there are 1 classes
> the character table:
>
> E
> A 1.00
>
> the symmetry operations in each class and the name of the first
> element:
>
> E 1
> identity
>
> Cartesian axes
>
> site n. atom positions (alat units)
> 1 O tau( 1) = ( -0.8353365 -0.5987815
> 0.7050395 )
> 2 Ti tau( 2) = ( -0.6772809 -0.5115821
> 0.7050395 )
> 3 O tau( 3) = ( -0.5192254 -0.4243827
> 0.7050395 )
> 4 Ti tau( 4) = ( -0.9272815 -0.5115821
> 0.5842738 )
> 5 O tau( 5) = ( -0.7692260 -0.4243827
> 0.5842738 )
> 6 O tau( 6) = ( -0.3186838 -0.1758181
> 0.5842738 )
> 7 O tau( 7) = ( -0.4520098 -0.3872999
> 0.4635080 )
> 8 Ti tau( 8) = ( -0.2939543 -0.3001004
> 0.4635080 )
> 9 O tau( 9) = ( -0.1358987 -0.2129011
> 0.4635080 )
> 10 O tau( 10) = ( -0.5686844 -0.1758181
> 0.7050395 )
> 11 Ti tau( 11) = ( -0.4106289 -0.0886188
> 0.7050395 )
> 12 O tau( 12) = ( -0.2525734 -0.0014194
> 0.7050395 )
> 13 Ti tau( 13) = ( -0.6606296 -0.0886188
> 0.5842738 )
> 14 O tau( 14) = ( -0.5025740 -0.0014194
> 0.5842738 )
> 15 O tau( 15) = ( -0.0520318 0.2471452
> 0.5842738 )
> 16 O tau( 16) = ( -0.1853578 0.0356635
> 0.4635080 )
> 17 Ti tau( 17) = ( -0.0273023 0.1228629
> 0.4635080 )
> 18 O tau( 18) = ( 0.1307533 0.2100623
> 0.4635080 )
> 19 O tau( 19) = ( -0.3353351 -0.5987815
> 0.7050395 )
> 20 Ti tau( 20) = ( -0.1772797 -0.5115821
> 0.7050395 )
> 21 O tau( 21) = ( -0.0192241 -0.4243827
> 0.7050395 )
> 22 Ti tau( 22) = ( -0.4272803 -0.5115821
> 0.5842738 )
> 23 O tau( 23) = ( -0.2692247 -0.4243827
> 0.5842738 )
> 24 O tau( 24) = ( 0.1813175 -0.1758181
> 0.5842738 )
> 25 O tau( 25) = ( 0.0479915 -0.3872999
> 0.4635080 )
> 26 Ti tau( 26) = ( 0.2060470 -0.3001004
> 0.4635080 )
> 27 O tau( 27) = ( 0.3641026 -0.2129011
> 0.4635080 )
> 28 O tau( 28) = ( -0.0686832 -0.1758181
> 0.7050395 )
> 29 Ti tau( 29) = ( 0.0893724 -0.0886188
> 0.7050395 )
> 30 O tau( 30) = ( 0.2474280 -0.0014194
> 0.7050395 )
> 31 Ti tau( 31) = ( -0.1606282 -0.0886188
> 0.5842738 )
> 32 O tau( 32) = ( -0.0025728 -0.0014194
> 0.5842738 )
> 33 O tau( 33) = ( 0.4479695 0.2471452
> 0.5842738 )
> 34 O tau( 34) = ( 0.3146435 0.0356635
> 0.4635080 )
> 35 Ti tau( 35) = ( 0.4726991 0.1228629
> 0.4635080 )
> 36 O tau( 36) = ( 0.6307546 0.2100623
> 0.4635080 )
>
> Crystallographic axes
>
> site n. atom positions (cryst. coord.)
> 1 O tau( 1) = ( 0.2719137 0.0219125 0.6033439 )
> 2 Ti tau( 2) = ( 0.3749954 0.1249943 0.6033439 )
> 3 O tau( 3) = ( 0.4780771 0.2280761 0.6033439 )
> 4 Ti tau( 4) = ( -0.0000046 -0.0000050 0.4999975 )
> 5 O tau( 5) = ( 0.1030772 0.1030768 0.4999975 )
> 6 O tau( 6) = ( 0.3969147 0.3969146 0.4999975 )
> 7 O tau( 7) = ( 0.2719156 0.0219145 0.3966511 )
> 8 Ti tau( 8) = ( 0.3749973 0.1249964 0.3966511 )
> 9 O tau( 9) = ( 0.4780790 0.2280781 0.3966511 )
> 10 O tau( 10) = ( 0.2719134 0.5219140 0.6033439 )
> 11 Ti tau( 11) = ( 0.3749952 0.6249957 0.6033439 )
> 12 O tau( 12) = ( 0.4780769 0.7280775 0.6033439 )
> 13 Ti tau( 13) = ( -0.0000048 0.4999964 0.4999975 )
> 14 O tau( 14) = ( 0.1030769 0.6030781 0.4999975 )
> 15 O tau( 15) = ( 0.3969145 0.8969160 0.4999975 )
> 16 O tau( 16) = ( 0.2719153 0.5219160 0.3966511 )
> 17 Ti tau( 17) = ( 0.3749970 0.6249978 0.3966511 )
> 18 O tau( 18) = ( 0.4780787 0.7280796 0.3966511 )
> 19 O tau( 19) = ( 0.7719150 0.0219125 0.6033439 )
> 20 Ti tau( 20) = ( 0.8749966 0.1249943 0.6033439 )
> 21 O tau( 21) = ( 0.9780784 0.2280761 0.6033439 )
> 22 Ti tau( 22) = ( 0.4999967 -0.0000050 0.4999975 )
> 23 O tau( 23) = ( 0.6030784 0.1030768 0.4999975 )
> 24 O tau( 24) = ( 0.8969160 0.3969146 0.4999975 )
> 25 O tau( 25) = ( 0.7719169 0.0219145 0.3966511 )
> 26 Ti tau( 26) = ( 0.8749985 0.1249964 0.3966511 )
> 27 O tau( 27) = ( 0.9780803 0.2280781 0.3966511 )
> 28 O tau( 28) = ( 0.7719147 0.5219140 0.6033439 )
> 29 Ti tau( 29) = ( 0.8749965 0.6249957 0.6033439 )
> 30 O tau( 30) = ( 0.9780782 0.7280775 0.6033439 )
> 31 Ti tau( 31) = ( 0.4999965 0.4999964 0.4999975 )
> 32 O tau( 32) = ( 0.6030782 0.6030781 0.4999975 )
> 33 O tau( 33) = ( 0.8969158 0.8969160 0.4999975 )
> 34 O tau( 34) = ( 0.7719166 0.5219160 0.3966511 )
> 35 Ti tau( 35) = ( 0.8749983 0.6249978 0.3966511 )
> 36 O tau( 36) = ( 0.9780801 0.7280796 0.3966511 )
>
> number of k points= 1 Gaussian smearing, width (Ry)= 0.0100
> cart. coord. in units 2pi/alat
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
>
> cryst. coord.
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
>
> Dense grid: 1142123 G-vectors FFT dimensions: ( 180, 180, 400)
>
> Smooth grid: 253601 G-vectors FFT dimensions: ( 100, 100, 243)
>
> Dynamical RAM for wfc: 2.99 MB
>
> Dynamical RAM for wfc (w. buffer): 2.99 MB
>
> Dynamical RAM for str. fact: 1.24 MB
>
> Dynamical RAM for local pot: 0.00 MB
>
> Dynamical RAM for nlocal pot: 7.05 MB
>
> Dynamical RAM for qrad: 3.93 MB
>
> Dynamical RAM for rho,v,vnew: 25.98 MB
>
> Dynamical RAM for rhoin: 8.66 MB
>
> Dynamical RAM for G-vectors: 2.40 MB
>
> Dynamical RAM for h,s,v(r/c): 2.74 MB
>
> Dynamical RAM for <psi|beta>: 0.54 MB
>
> Dynamical RAM for psi: 5.98 MB
>
> Dynamical RAM for hpsi: 5.98 MB
>
> Dynamical RAM for spsi: 5.98 MB
>
> Dynamical RAM for wfcinit/wfcrot: 8.53 MB
>
> Dynamical RAM for addusdens: 131.34 MB
>
> Dynamical RAM for addusforce: 160.16 MB
>
> Estimated static dynamical RAM per process > 76.37 MB
>
> Estimated max dynamical RAM per process > 236.53 MB
>
> Estimated total dynamical RAM > 6.47 GB
>
> Check: negative core charge= -0.000001
> Generating pointlists ...
> new r_m : 0.0722 (alat units) 1.5191 (a.u.) for type 1
> new r_m : 0.0722 (alat units) 1.5191 (a.u.) for type 2
>
> Initial potential from superposition of free atoms
>
> starting charge 287.98222, renormalised to 288.00000
>
> negative rho (up, down): 9.119E-05 6.477E-05
> Starting wfcs are 216 randomized atomic wfcs
>
> total cpu time spent up to now is 14.0 secs
>
> Self-consistent Calculation
> [tb_dev] Currently allocated 2.23E+01 Mbytes, locked: 0 / 9
> [tb_pin] Currently allocated 0.00E+00 Mbytes, locked: 0 / 0
>
> iteration # 1 ecut= 55.00 Ry beta= 0.40
> Davidson diagonalization with overlap
>
> ---- Real-time Memory Report at c_bands before calling an iterative solver
> 980 MiB given to the printing process from OS
> 0 MiB allocation reported by mallinfo(arena+hblkhd)
> 32000 MiB available memory on the node where the printing
> process lives
> GPU memory used/free/total (MiB): 11117 / 5152 / 16270
> ------------------
> ethr = 1.00E-02, avg # of iterations = 1.5
> The CRASH file generated says
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 24
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 14
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 5
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 7
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 15
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 17
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 10
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 9
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 12
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 4
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 13
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 19
> from addusdens_gpu : error # 1
> cannot allocate aux2_d
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Using -ndiag 1 and -ntg1 with pw.x also gave a similar output with the
> following additional lines
>
> negative rho (up, down): 9.119E-05 6.477E-05
> Starting wfcs are 216 randomized atomic wfcs
>
> total cpu time spent up to now is 11.9 secs
>
> Self-consistent Calculation
> [tb_dev] Currently allocated 3.21E+01 Mbytes, locked: 0 / 9
> [tb_pin] Currently allocated 0.00E+00 Mbytes, locked: 0 / 0
>
> iteration # 1 ecut= 55.00 Ry beta= 0.40
> Davidson diagonalization with overlap
>
> ---- Real-time Memory Report at c_bands before calling an iterative solver
> 1036 MiB given to the printing process from OS
> 0 MiB allocation reported by mallinfo(arena+hblkhd)
> 36041 MiB available memory on the node where the printing
> process lives
> GPU memory used/free/total (MiB): 8915 / 7354 / 16270
> ------------------
> ethr = 1.00E-02, avg # of iterations = 1.5
> 0: ALLOCATE: 156244752 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156239280 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156239280 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156244752 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156239280 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156239280 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156244752 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156244752 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156244752 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156244752 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156239280 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156239280 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156244752 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156239280 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156244752 bytes requested; status = 2(out of memory)
> 0: ALLOCATE: 156239280 bytes requested; status = 2(out of memory)
> --------------------------------------------------------------------------
> Primary job terminated normally, but 1 process returned
> a non-zero exit code. Per user-direction, the job has been aborted.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun detected that one or more processes exited with non-zero status,
> thus causing
> the job to be terminated. The first process to do so was:
>
> Process name: [[58344,1],12]
> Exit code: 127
> --------------------------------------------------------------------------
> I believe I am not "filling the CPUs with OpenMP threads", or running 1
> MPI on 1 GPU, as suggested in this document.
>
> Can someone please give some suggestions? Sorry for the long post. I am
> totally new to this field. Any help would be appreciated. Thanks in advance
> --
> Sent by *ANSON THOMAS*
> *M.Sc. Chemistry, IIT Roorkee, India*
> *
> *
> *
> *
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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