Re: [QE-users] Finite Homogeneous Electric Field relaxation

2023-03-22 Thread Ortega Guerrero, Andres 
Dear Paolo, 

Thank you for your response,
I was wondering if is QE using internally CPMD. 

I am using Piz-Daint QE, and I get this error 
Could someone tell me why I get this error?
Is it because QE is calling CPMD for this, and I dont have access to CPMD?

Best

Andres

> On 22 Mar 2023, at 16:20, Paolo Giannozzi  wrote:
> 
> It works for me (see attached)
> 
> Paolo
> 
> On 22/03/2023 09:49, Ortega Guerrero, Andres wrote:
>>  
>> You don't often get email from andres.ortega-guerr...@empa.ch 
>> . Learn why this is important 
>> 
>>  
>> Dear Users,
>> I am interested in conducting a relax calculation while I am applying a 
>> finite homogeneous electric field
>> Like in this paper 
>> (https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602 
>> )
>> 
>>   calculation = 'relax'
>>   etot_conv_thr =   1.00d-05
>>   forc_conv_thr =   1.00d-04
>>   outdir = './out/'
>>   prefix = 'mos2'
>>   pseudo_dir = './pseudo/'
>>   verbosity = 'high'
>>   lelfield = .true.
>>   nberrycyc = 4
>>   lberry = .true.
>> /
>> 
>>   ecutrho =   2.80d+02
>>   ecutwfc =   3.50d+01
>>   degauss = 0.01
>>   ibrav = 0
>>   nat = 6
>>   nosym = .false.
>>   ntyp = 2
>>   occupations = 'fixed'
>>   nbnd = 48
>> /
>> 
>>   conv_thr =   1.00d-8
>>   electron_maxstep = 500
>>   mixing_beta =   2.00d-01
>>   efield_cart(1) = 0.0001
>>   efield_cart(2) = 0.000
>>   efield_cart(3) = 0.000
>> /
>> 
>>   ion_dynamics = 'damp'
>> /
>> ATOMIC_SPECIES
>> Mo 95.96 Mo_ONCV_PBE-1.0.oncvpsp.upf
>> S  32.065 s_pbe_v1.4.uspp.F.UPF
>> ATOMIC_POSITIONS (crystal)
>> Mo0.670.330.75
>> Mo0.330.670.25
>> S 0.330.670.6420675408
>> S 0.670.330.1420675408
>> S 0.330.670.8579324592
>> S 0.670.330.3579324592
>> K_POINTS automatic
>> 13 13 3 0 0 0
>> CELL_PARAMETERS (angstrom)
>>   -1.592059766  -2.757528403  -0.0
>>   -1.592059766   2.757528403  -0.0
>>0.0   0.0 -14.481261589
>> However I only manage to finish the first SCF ,
>> After that my simulations is stopped and I get these errors
>> WARNING: Only users belonging to group cpmd with a valid CPMD license are 
>> allowed to access CPMD/4.3-CrayIntel-21.09 executables and library files
>> Rank 33 [Thu Mar  9 16:14:39 2023] [c4-3c1s0n0] Fatal error in 
>> PMPI_Alltoall: Message truncated, error stack:
>> PMPI_Alltoall(884)..: MPI_Alltoall(sbuf=0x155538b9d480, 
>> scount=41, MPI_DOUBLE_COMPLEX, rbuf=0x155531afa4c0, rcount=41, 
>> MPI_DOUBLE_COMPLEX, comm=0xc400) failed
>> MPIR_Alltoall_impl(716).:
>> MPIDI_CRAY_ugni_alltoall(377)...:
>> MPIC_Irecv(785).:
>> MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 688 bytes received 
>> but buffer size is 656
>> Rank 43 [Thu Mar  9 16:14:39 2023] [c4-3c1s0n1] Fatal error in 
>> PMPI_Alltoall: Message truncated, error stack:
>> PMPI_Alltoall(884)..: MPI_Alltoall(sbuf=0x1555397b6280, 
>> scount=35, MPI_DOUBLE_COMPLEX, rbuf=0x1555342f92c0, rcount=35, 
>> MPI_DOUBLE_COMPLEX, comm=0xc400) failed
>> MPIR_Alltoall_impl(716).:
>> MPIDI_CRAY_ugni_alltoall(377)...:
>> MPIC_Irecv(785).:
>> MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 592 bytes received 
>> but buffer size is 560
>> Rank 14 [Thu Mar  9 16:14:39 2023] [c4-3c0s15n3] Fatal error in 
>> PMPI_Alltoall: Message truncated, error stack:
>> PMPI_Alltoall(884)..: MPI_Alltoall(sbuf=0x15553f1f3c80, 
>> scount=47, MPI_DOUBLE_COMPLEX, rbuf=0x15552a2c8d00, rcount=47, 
>> MPI_DOUBLE_COMPLEX, comm=0xc400) failed
>> MPIR_Alltoall_impl(716).:
>> MPIDI_CRAY_ugni_alltoall(377)...:
>> MPIC_Irecv(785).:
>> MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 784 bytes received 
>> but buffer size is 752
>> I was wondering if you could give me advice of how to fix this, or if there 
>> is an issue in my input
>> Best
>> Andres Ortega-Guerrero
>> ___
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu 
>> )
>> users mailing list users@lists.quantum-espresso.org 
>>

[QE-users] Finite Homogeneous Electric Field relaxation

2023-03-22 Thread Ortega Guerrero, Andres 
Dear Users, 

I am interested in conducting a relax calculation while I am applying a finite 
homogeneous electric field 
Like in this paper 
(https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602)


  calculation = 'relax'
  etot_conv_thr =   1.00d-05
  forc_conv_thr =   1.00d-04
  outdir = './out/'
  prefix = 'mos2'
  pseudo_dir = './pseudo/'
  verbosity = 'high'
  lelfield = .true.
  nberrycyc = 4
  lberry = .true.
/

  ecutrho =   2.80d+02
  ecutwfc =   3.50d+01
  degauss = 0.01
  ibrav = 0
  nat = 6
  nosym = .false.
  ntyp = 2
  occupations = 'fixed'
  nbnd = 48
/

  conv_thr =   1.00d-8
  electron_maxstep = 500
  mixing_beta =   2.00d-01
  efield_cart(1) = 0.0001
  efield_cart(2) = 0.000
  efield_cart(3) = 0.000
/

  ion_dynamics = 'damp'
/
ATOMIC_SPECIES
Mo 95.96 Mo_ONCV_PBE-1.0.oncvpsp.upf
S  32.065 s_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Mo0.670.330.75
Mo0.330.670.25
S 0.330.670.6420675408
S 0.670.330.1420675408
S 0.330.670.8579324592
S 0.670.330.3579324592
K_POINTS automatic
13 13 3 0 0 0
CELL_PARAMETERS (angstrom)
  -1.592059766  -2.757528403  -0.0
  -1.592059766   2.757528403  -0.0
   0.0   0.0 -14.481261589

However I only manage to finish the first SCF ,
After that my simulations is stopped and I get these errors 

WARNING: Only users belonging to group cpmd with a valid CPMD license are 
allowed to access CPMD/4.3-CrayIntel-21.09 executables and library files
Rank 33 [Thu Mar  9 16:14:39 2023] [c4-3c1s0n0] Fatal error in PMPI_Alltoall: 
Message truncated, error stack:
PMPI_Alltoall(884)..: MPI_Alltoall(sbuf=0x155538b9d480, 
scount=41, MPI_DOUBLE_COMPLEX, rbuf=0x155531afa4c0, rcount=41, 
MPI_DOUBLE_COMPLEX, comm=0xc400) failed
MPIR_Alltoall_impl(716).:
MPIDI_CRAY_ugni_alltoall(377)...:
MPIC_Irecv(785).:
MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 688 bytes received but 
buffer size is 656
Rank 43 [Thu Mar  9 16:14:39 2023] [c4-3c1s0n1] Fatal error in PMPI_Alltoall: 
Message truncated, error stack:
PMPI_Alltoall(884)..: MPI_Alltoall(sbuf=0x1555397b6280, 
scount=35, MPI_DOUBLE_COMPLEX, rbuf=0x1555342f92c0, rcount=35, 
MPI_DOUBLE_COMPLEX, comm=0xc400) failed
MPIR_Alltoall_impl(716).:
MPIDI_CRAY_ugni_alltoall(377)...:
MPIC_Irecv(785).:
MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 592 bytes received but 
buffer size is 560
Rank 14 [Thu Mar  9 16:14:39 2023] [c4-3c0s15n3] Fatal error in PMPI_Alltoall: 
Message truncated, error stack:
PMPI_Alltoall(884)..: MPI_Alltoall(sbuf=0x15553f1f3c80, 
scount=47, MPI_DOUBLE_COMPLEX, rbuf=0x15552a2c8d00, rcount=47, 
MPI_DOUBLE_COMPLEX, comm=0xc400) failed
MPIR_Alltoall_impl(716).:
MPIDI_CRAY_ugni_alltoall(377)...:
MPIC_Irecv(785).:
MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 784 bytes received but 
buffer size is 752

I was wondering if you could give me advice of how to fix this, or if there is 
an issue in my input

Best

Andres Ortega-Guerrero





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___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users