QUIP
| Version | Compilateur | Interconnexion | chemin d'accès | OS |
|---|---|---|---|---|
| 30Nov20 | openmpi-3.0.0-intel/2017.4 | Infiniband | /applis/PSMN/debian9/software/Local/quip_gap/30Nov20/QUIP/build/linux_x86_64_gfortran/ | Debian 9 |
| modulefile : QUIP/30Nov20-gap | ||||
Pour utiliser les modules, consulter Environment Modules
- Test de fonctionnement
Creation du fichier test.xyz :
ccalugar@e5-2670comp1:~/Tests/Test_quip_gap$ cat test.xyz 4 Lattice="3.61 0 0 0 3.61 0 0 0 3.61" Properties=species:S:1:pos:R:3 Cu 0.000 0.000 0.000 Cu 0.000 1.805 1.805 Cu 1.805 0.000 1.805 Cu 1.805 1.805 0.000
Lancer quip
quip atoms_filename=test.xyz init_args='IP LJ' param_filename=/applis/PSMN/debian9/software/Local/quip_gap/30Nov20/QUIP/share/Parameters/ip.parms.LJ.xml E
Output :
libAtoms::Hello World: 01/12/2020 20:02:46 libAtoms::Hello World: git version https://github.com/libAtoms/QUIP.git,357e28d15-dirty libAtoms::Hello World: QUIP_ARCH linux_x86_64_gfortran libAtoms::Hello World: compiled on Dec 1 2020 at 18:50:40 libAtoms::Hello World: Random Seed = 72166173 libAtoms::Hello World: global verbosity = 0 Calls to system_timer will do nothing by default Using calc args: Using pre-relax calc args: Using param_filename: /applis/PSMN/debian9/software/Local/quip_gap/30Nov20/QUIP/share/Parameters/ip.parms.LJ.xml Using init args: IP LJ Potential containing potential IP : 1 IPModel_LJ : Lennard-Jones IPModel_LJ : n_types = 3 cutoff = 7.5000000000000000 only_inter_resid = F do_tail_corrections = F IPModel_LJ : type 1 atomic_num 29 IPModel_LJ : type 2 atomic_num 79 IPModel_LJ : type 3 atomic_num 47 Energy=4915.3690398220069 Cell Volume: 47.045880999999994 A^3 AT 4 AT energy=4915.3690398220069 cutoff=7.50000000 nneightol=1.20000000 pbc="T T T" Lattice="3.61000000 0.00000000 0.00000000 0.00000000 3.61000000 0.00000000 0.00000000 0.00000000 3.61000000" Properties=species:S:1:pos:R:3:Z:I:1:map_shift:I:3:n_neighb:I:1 AT Cu 0.00000000 0.00000000 0.00000000 29 0 0 0 176 AT Cu 0.00000000 1.80500000 1.80500000 29 0 -1 -1 176 AT Cu 1.80500000 0.00000000 1.80500000 29 -1 0 -1 176 AT Cu 1.80500000 1.80500000 0.00000000 29 -1 -1 0 176 libAtoms::Finalise: 01/12/2020 20:02:46 libAtoms::Finalise: Bye-Bye!
Note : The directory contains other examples of predefined structures :
ll /applis/PSMN/debian9/software/Local/quip_gap/30Nov20/QUIP/STRUCTS_DIR total 88 -rw-r--r-- 1 ccalugar cbp 115 Dec 1 19:14 bcc_sc.xyz -rw-r--r-- 1 ccalugar cbp 101 Dec 1 19:14 bcc.xyz -rw-r--r-- 1 ccalugar cbp 125 Dec 1 19:14 beta_Sn.xyz -rw-r--r-- 1 ccalugar cbp 216 Dec 1 19:14 dia_sc.xyz -rw-r--r-- 1 ccalugar cbp 122 Dec 1 19:14 dia.xyz -rw-r--r-- 1 ccalugar cbp 124 Dec 1 19:14 fcc_100.xyz -rw-r--r-- 1 ccalugar cbp 184 Dec 1 19:14 fcc_110.xyz -rw-r--r-- 1 ccalugar cbp 179 Dec 1 19:14 fcc_111_rect.xyz -rw-r--r-- 1 ccalugar cbp 135 Dec 1 19:14 fcc_111.xyz -rw-r--r-- 1 ccalugar cbp 137 Dec 1 19:14 fcc_sc.xyz -rw-r--r-- 1 ccalugar cbp 99 Dec 1 19:14 fcc.xyz -rwxr-xr-x 1 ccalugar cbp 230 Dec 1 19:14 hcp_ortho.xyz -rw-r--r-- 1 ccalugar cbp 158 Dec 1 19:14 hcp.xyz -rw-r--r-- 1 ccalugar cbp 119 Dec 1 19:14 NaCl.xyz -rw-r--r-- 1 ccalugar cbp 101 Dec 1 19:14 sc.xyz -rw-r--r-- 1 ccalugar cbp 125 Dec 1 19:14 sh.xyz -rw-r--r-- 1 ccalugar cbp 2176 Dec 1 19:14 skutterudite_filled_sc.xyz -rw-r--r-- 1 ccalugar cbp 1543 Dec 1 19:14 skutterudite_filled.xyz -rw-r--r-- 1 ccalugar cbp 2055 Dec 1 19:14 skutterudite_unfilled_cubic.xyz -rw-r--r-- 1 ccalugar cbp 1460 Dec 1 19:14 skutterudite_unfilled.xyz -rw-r--r-- 1 ccalugar cbp 329 Dec 1 19:14 trigonal.xyz -rw-r--r-- 1 ccalugar cbp 126 Dec 1 19:14 zinc_blende.xyz