mirror of https://gitlab.com/QEF/q-e.git
120 lines
4.4 KiB
Plaintext
120 lines
4.4 KiB
Plaintext
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Program PIOUD v.7.4.1 starts on 3May2025 at 17:16:28
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Git branch: develop
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Last git commit: b8e2e7d48b99d6f83f9d5bf19c3b1fff01715a13
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Last git commit date: Fri May 2 09:17:12 2025 +0200
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Last git commit subject: added pioud section in the makefile
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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8313 MiB available memory on the printing compute node when the environment starts
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parsing_file_name: diamond_verlet.in
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----------------------------------------------------------
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*** Ab Initio PIMD Program ***
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Classical/Quantum (N,V,T) or (N,V,E) molecular dynamics
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with Path Integral Langevin approach
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----------------------------------------------------------
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This code can be cited as follows:
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Mouhat, F., Sorella, S., Vuilleumier, R., Saitta, A. M., & Casula, M. JCTC, 13(6), 2400-2417. (2017).
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Reading input from pw_1.in
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file C.UPF: wavefunction(s) 3d renormalized
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iat 1 natMD 2
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iat 1 natMD 2
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iat 2 natMD 2
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iat 2 natMD 2
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-------- computes initial forces and energy --------------
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tcpu = 0.0 self-consistency for image 1
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Message from routine setup:
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no reason to have ecutrho>4*ecutwfc
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----------------------------------------------------------
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**********************************************************
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initial potential energy: -11.3147031448515
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initial kinetic energy: 2.850130414367414E-003
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initial potential energy per atom = -5.657351572
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quantities after initialization
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1)block 2)nmove 3)H 4)H_Nosé 5)E_pot 6)E_kin 7)Temp(Ha) 8)Temp(K)
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0 0 -11.31185 -11.31185 -11.31470 0.2850130E-02 0.9500435E-03 300.0000
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***********************************************************
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**************** start of dynamics ************************
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------------------------------ iteration 1 ------------------------------
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tcpu = 0.5 self-consistency for image 1
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Message from routine setup:
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no reason to have ecutrho>4*ecutwfc
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image energy (eV)
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1 -307.8887575
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1 1 -11.31185 0.000000 -11.31470 0.2850129E-02 0.9500429E-03 299.9998
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**********************************************************
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------------------------------ iteration 2 ------------------------------
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tcpu = 1.0 self-consistency for image 1
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Message from routine setup:
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no reason to have ecutrho>4*ecutwfc
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image energy (eV)
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1 -307.8887573
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1 2 -11.31185 0.000000 -11.31470 0.2850123E-02 0.9500409E-03 299.9992
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**********************************************************
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------------------------------ iteration 3 ------------------------------
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tcpu = 1.4 self-consistency for image 1
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Message from routine setup:
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no reason to have ecutrho>4*ecutwfc
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image energy (eV)
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1 -307.8887571
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2 1 -11.31185 0.000000 -11.31470 0.2850113E-02 0.9500377E-03 299.9982
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**********************************************************
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------------------------------ iteration 4 ------------------------------
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tcpu = 1.9 self-consistency for image 1
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Message from routine setup:
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no reason to have ecutrho>4*ecutwfc
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image energy (eV)
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1 -307.8887567
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2 2 -11.31185 0.000000 -11.31470 0.2850100E-02 0.9500332E-03 299.9968
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**********************************************************
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PIOUD : 2.27s CPU 2.36s WALL
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This run was terminated on: 17:16:30 3May2025
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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