Closed savebean closed 10 hours ago
hongriTianqi
commented
2 months ago @savebean Just for your information, currently you can run
abacus --check-inputto avoid errors in INPUT parameters. However, the function to check memory, KPT and STRU files before running is still not yet available.
WHUweiqingzhou
commented
1 month ago I indeed think we need to design a memory-check function recently.
jinzx10
commented
1 month ago Here's what QE supports:
kirk0830
commented
1 month ago I test nstep = 0 in QE:
Program PWSCF v.7.3.1 starts on 24Oct2024 at 14:41:45
Git branch: HEAD
Last git commit: 7fd60c9bc9fe7a7d1fe6f1049f4afba0eab9aeef
Last git commit date: Thu Feb 29 10:18:05 2024 +0000
Last git commit subject: Merge branch 'master_qe_7.3.1' into 'master'
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",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
6879 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
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
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 433 433 139 5961 5961 1067
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 5.1066 a.u.
unit-cell volume = 94.1658 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 4.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 5.106650 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Si read from file:
./Si_ONCV_PBE-1.0.upf
MD5 check sum: 2de5a83d12544a9ea852f39b88f19b1f
Pseudo is Norm-conserving, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
12 Sym. Ops., with inversion, 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 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 2) = ( 1.0000000 0.0000006 0.0000006 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( -0.5000003 -0.8660256 -0.0000004 )
( 0.8660252 -0.4999997 0.0000004 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 4) = ( -0.4999997 0.8660256 -0.0000006 )
( -0.8660252 -0.5000003 -0.0000001 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.4999997 -0.8660259 0.0000002 )
( -0.8660252 0.4999997 -0.0000004 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 6) = ( -0.5000003 0.8660253 0.0000001 )
( 0.8660252 0.5000003 0.0000001 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 8) = ( -1.0000000 -0.0000006 -0.0000006 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.5000003 0.8660256 0.0000004 )
( -0.8660252 0.4999997 -0.0000004 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(10) = ( 0.4999997 -0.8660256 0.0000006 )
( 0.8660252 0.5000003 0.0000001 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.4999997 0.8660259 -0.0000002 )
( 0.8660252 -0.4999997 0.0000004 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(12) = ( 0.5000003 -0.8660253 -0.0000001 )
( -0.8660252 -0.5000003 -0.0000001 )
( 0.0000000 0.0000000 1.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 19
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0320000
k( 3) = ( 0.0000000 0.0000000 0.4898980), wk = 0.0320000
k( 4) = ( 0.0000000 0.2309402 -0.0816497), wk = 0.0960000
k( 5) = ( 0.0000000 0.2309402 0.1632993), wk = 0.0960000
k( 6) = ( 0.0000000 0.2309402 0.4082483), wk = 0.0960000
k( 7) = ( 0.0000000 0.2309402 -0.5715476), wk = 0.0960000
k( 8) = ( 0.0000000 0.2309402 -0.3265987), wk = 0.0960000
k( 9) = ( 0.0000000 0.4618803 -0.1632994), wk = 0.0960000
k( 10) = ( 0.0000000 0.4618803 0.0816496), wk = 0.0960000
k( 11) = ( 0.0000000 0.4618803 0.3265986), wk = 0.0960000
k( 12) = ( 0.0000000 0.4618803 -0.6531973), wk = 0.0960000
k( 13) = ( 0.0000000 0.4618803 -0.4082483), wk = 0.0960000
k( 14) = ( 0.2000000 0.3464103 -0.2449489), wk = 0.1920000
k( 15) = ( 0.2000000 0.3464103 0.0000000), wk = 0.0960000
k( 16) = ( 0.2000000 0.3464103 -0.7348469), wk = 0.1920000
k( 17) = ( 0.2000000 -0.5773503 0.0816498), wk = 0.1920000
k( 18) = ( 0.2000000 -0.5773503 0.5715477), wk = 0.1920000
k( 19) = ( 0.2000000 -0.5773503 -0.4082482), wk = 0.0960000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0320000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0320000
k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0960000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0960000
k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0960000
k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0960000
k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000
k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0960000
k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0960000
k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1920000
k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000
k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.1920000
k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.1920000
k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.1920000
k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0960000
Dense grid: 5961 G-vectors FFT dimensions: ( 25, 25, 25)
Dynamical RAM for wfc: 0.05 MB
Dynamical RAM for wfc (w. buffer): 0.90 MB
Dynamical RAM for str. fact: 0.09 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.09 MB
Dynamical RAM for qrad: 0.36 MB
Dynamical RAM for rho,v,vnew: 0.63 MB
Dynamical RAM for rhoin: 0.21 MB
Dynamical RAM for rho*nmix: 1.46 MB
Dynamical RAM for G-vectors: 0.39 MB
Dynamical RAM for h,s,v(r/c): 0.00 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.09 MB
Dynamical RAM for hpsi: 0.09 MB
Dynamical RAM for wfcinit/wfcrot: 0.09 MB
Estimated static dynamical RAM per process > 3.44 MB
Estimated max dynamical RAM per process > 5.08 MB
Writing config-init to output data dir ./output/chgden-restart.save/ :
XML data file
Called by init_run:
Called by electrons:
Called by c_bands:
Called by sum_band:
Called by *egterg:
Called by h_psi:
General routines
Parallel routines
PWSCF : 0.02s CPU 0.02s WALL
This run was terminated on: 14:41:45 24Oct2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
mohanchen
commented
2 days ago If we set nstep = 0, could the esolver perform this "dry run"? @YuLiu98
YuLiu98
commented
2 days ago If we set nstep = 0, could the esolver perform this "dry run"? @YuLiu98
{
Input_Item item("relax_nmax");
item.annotation = "number of ion iteration steps";
item.reset_value = [](const Input_Item& item, Parameter& para) {
const std::string& calculation = para.input.calculation;
const std::vector<std::string> singlelist
= {"scf", "nscf", "get_S", "get_pchg", "get_wf", "test_memory", "test_neighbour", "gen_bessel"};
if (std::find(singlelist.begin(), singlelist.end(), calculation) != singlelist.end())
{
para.input.relax_nmax = 1;
}
else if (calculation == "relax" || calculation == "cell-relax")
{
if (para.input.relax_nmax == 0) // default value
{
para.input.relax_nmax = 50;
}
}
};
read_sync_int(input.relax_nmax);
this->add_item(item);
}In abacus, relax_nmax will be reset to 1 for scf, and 50 for relax/cell-relax. The "dry run" can be implemented as follows:
{
Input_Item item("relax_nmax");
item.annotation = "number of ion iteration steps";
item.reset_value = [](const Input_Item& item, Parameter& para) {
const std::string& calculation = para.input.calculation;
const std::vector<std::string> singlelist
= {"scf", "nscf", "get_S", "get_pchg", "get_wf", "test_memory", "test_neighbour", "gen_bessel"};
if (std::find(singlelist.begin(), singlelist.end(), calculation) != singlelist.end())
{
if (para.input.relax_nmax != 0)
{
para.input.relax_nmax = 1;
}
}
else if (calculation == "relax" || calculation == "cell-relax")
{
if (para.input.relax_nmax < 0)
{
para.input.relax_nmax = 50;
}
}
};
read_sync_int(input.relax_nmax);
this->add_item(item);
}
Background
The --dry-run option is a common feature in many CLI tools, which serves a critical role in operational safety and testing. This feature enables users to:
1、Preview changes: Users can see what changes a command would make without actually applying them. 2、Verify command syntax and parameters: Ensures that commands and the central input files are constructed correctly without the risk of disruptive impacts. 3、Integrate with scripts and automation: Allows developers to incorporate the CLI tool into larger scripts and workflows safely by testing them in a --dry-run mode first.
Describe the solution you'd like
I propose adding a --dry-run option to the command line interface. This option would allow users to simulate commands without actually making any changes to the system or data. Since INPUT, STRU, and KPT are the central input files for the ABACUS program, it is crucial to ensure that these files are configured correctly and stored in the working directory before executing the program. If there is an incorrect configuration in the INPUT, STRU, or KPT files, the tool should provide detailed error messages to help diagnose and fix the issues.The --dry-run option would be particularly useful for verifying that these files are correctly set up and ready.
Task list only for developers
Notice Possible Changes of Behavior (Reminder only for developers)
No response
Notice any changes of core modules (Reminder only for developers)
No response
Notice Possible Changes of Core Modules (Reminder only for developers)
No response
Additional Context
No response
Task list for Issue attackers (only for developers)