====== 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 [[documentation:tools:modules|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