MP5

2020-11-06 00:00:20 +01:00 · 2020-11-06 00:00:20 +01:00 · b2175cae95
commit b2175cae95
parent 273355f82c
15 changed files with 60017 additions and 356 deletions
--- a/output/MP5/benzene_MP5.inp
+++ b/output/MP5/benzene_MP5.inp
@ -1,4 +1,5 @@
-%nproc=8
+%mem=480gb
+%nproc=16
 #p MP5/cc-pvdz pop=full unit=au

 benzene
--- a/output/MP5/benzene_MP5.out
+++ b/output/MP5/benzene_MP5.out
--- a/output/MP5/pyrazine_MP5.inp
+++ b/output/MP5/pyrazine_MP5.inp
@ -1,4 +1,5 @@
 %nproc=8
+%mem=120gb
 #p MP5/cc-pvdz pop=full unit=au

 pyrazine
--- a/output/MP5/pyrazine_MP5.out
+++ b/output/MP5/pyrazine_MP5.out
--- a/output/MP5/pyridazine_MP5.inp
+++ b/output/MP5/pyridazine_MP5.inp
@ -1,4 +1,5 @@
 %nproc=8
+%mem=120gb
 #p MP5/cc-pvdz pop=full unit=au

 pyridazine
--- a/output/MP5/pyridazine_MP5.out
+++ b/output/MP5/pyridazine_MP5.out
--- a/output/MP5/pyridine_MP5.inp
+++ b/output/MP5/pyridine_MP5.inp
@ -1,4 +1,5 @@
 %nproc=8
+%mem=120gb
 #p MP5/cc-pvdz pop=full unit=au

 pyridine
--- a/output/MP5/pyridine_MP5.out
+++ b/output/MP5/pyridine_MP5.out
--- a/output/MP5/pyrimidine_MP5.inp
+++ b/output/MP5/pyrimidine_MP5.inp
@ -1,4 +1,5 @@
 %nproc=8
+%mem=120gb
 #p MP5/cc-pvdz pop=full unit=au

 pyrimidine
--- a/output/MP5/pyrimidine_MP5.out
+++ b/output/MP5/pyrimidine_MP5.out
--- a/output/MP5/run_g09.sh
+++ b/output/MP5/run_g09.sh
@ -1,5 +1,6 @@
 #! /bin/bash
-#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
+#SBATCH -p xeonv1_mono -c 8 -n 1 -N 1
+#SBATCH --mem 120000

 module load g09/d01

--- a/output/MP5/tetrazine_MP5.inp
+++ b/output/MP5/tetrazine_MP5.inp
@ -1,4 +1,5 @@
 %nproc=8
+%mem=120gb
 #p MP5/cc-pvdz pop=full unit=au

 tetrazine
--- a/output/MP5/tetrazine_MP5.out
+++ b/output/MP5/tetrazine_MP5.out
--- a/output/MP5/triazine_MP5.inp
+++ b/output/MP5/triazine_MP5.inp
@ -1,4 +1,5 @@
 %nproc=8
+%mem=120gb
 #p MP5/cc-pvdz pop=full unit=au

 triazine
--- a/output/MP5/triazine_MP5.out
+++ b/output/MP5/triazine_MP5.out