documentation:tools:software:quip[PSMN]

documentation:tools:software:quip

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====== 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 ||||




<note important> Pour utiliser les modules, consulter [[documentation:tools:modules|Environment Modules]]</note> 

  * Test de fonctionnement 


Creation du fichier test.xyz :

<code>
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
</code>

Lancer quip

<code>
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
</code>

Output :

<code>
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!
</code>

Note : The directory contains other examples of predefined structures :

<code>
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
</code>

documentation/tools/software/quip.txt · Dernière modification : 2020/12/07 14:27 de cicaluga

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