From 0f98786b7053bdebfb088216cb8cfb05b657fb1d Mon Sep 17 00:00:00 2001
From: Gourab Panigrahi <pgourab@iisc.ac.in>
Date: Mon, 16 Sep 2024 02:21:11 -0400
Subject: [PATCH] More updates to Frontier ctests and scripts

---
 .../complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc  | 2 ++
 testsGPU/pseudopotential/complex/parameterFileMg2x_10.prm  | 7 +++++++
 testsGPU/pseudopotential/complex/parameterFileMg2x_9.prm   | 7 +++++++
 .../real/jobscripts/frontierJobScript18GCDs18MPITasks.rc   | 1 +
 .../pseudopotential/real/parameterFileMg2x_2_spingpu.prm   | 7 +++++++
 5 files changed, 24 insertions(+)

diff --git a/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc b/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc
index 891eaf2d2..7e9e8e4be 100644
--- a/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc
+++ b/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc
@@ -30,4 +30,6 @@ srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_5.prm > outputMg
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_6.prm > outputMg2x_6
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_7.prm > outputMg2x_7
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_8.prm > outputMg2x_8
+srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_9.prm > outputMg2x_9
+srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_10.prm > outputMg2x_10
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileBe.prm > outputBe
diff --git a/testsGPU/pseudopotential/complex/parameterFileMg2x_10.prm b/testsGPU/pseudopotential/complex/parameterFileMg2x_10.prm
index b13e813a8..12ff7cffa 100644
--- a/testsGPU/pseudopotential/complex/parameterFileMg2x_10.prm
+++ b/testsGPU/pseudopotential/complex/parameterFileMg2x_10.prm
@@ -84,3 +84,10 @@ subsection SCF parameters
        set SCALAPACKPROCS=2
   end
 end
+
+subsection Poisson problem parameters
+  set GPU MODE           = true
+  set MAXIMUM ITERATIONS = 20000
+  set TOLERANCE          = 1e-10
+end
+
diff --git a/testsGPU/pseudopotential/complex/parameterFileMg2x_9.prm b/testsGPU/pseudopotential/complex/parameterFileMg2x_9.prm
index 86d25e72e..eb80fe4ce 100644
--- a/testsGPU/pseudopotential/complex/parameterFileMg2x_9.prm
+++ b/testsGPU/pseudopotential/complex/parameterFileMg2x_9.prm
@@ -85,3 +85,10 @@ subsection SCF parameters
        set SCALAPACKPROCS=2
   end
 end
+
+subsection Poisson problem parameters
+  set GPU MODE           = true
+  set MAXIMUM ITERATIONS = 20000
+  set TOLERANCE          = 1e-10
+end
+
diff --git a/testsGPU/pseudopotential/real/jobscripts/frontierJobScript18GCDs18MPITasks.rc b/testsGPU/pseudopotential/real/jobscripts/frontierJobScript18GCDs18MPITasks.rc
index 0fdd9ba9d..b14e0b349 100644
--- a/testsGPU/pseudopotential/real/jobscripts/frontierJobScript18GCDs18MPITasks.rc
+++ b/testsGPU/pseudopotential/real/jobscripts/frontierJobScript18GCDs18MPITasks.rc
@@ -28,6 +28,7 @@ srun -n 18 -c 7 --gpu-bind closest $BASE/dftfe Input_MD_1.prm > output_MD_1
 srun -n 18 -c 7 --gpu-bind closest $BASE/dftfe Input_MD_2.prm > output_MD_2
 srun -n 18 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_1.prm > outputMg2x_1
 srun -n 18 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_1_spingpu.prm > outputMg2x_1_spin_gpu
+srun -n 18 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_2_spingpu.prm > outputMg2x_2_spin_gpu
 srun -n 18 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_2.prm > outputMg2x_2
 srun -n 18 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_3.prm > outputMg2x_3
 srun -n 18 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_4.prm > outputMg2x_4
diff --git a/testsGPU/pseudopotential/real/parameterFileMg2x_2_spingpu.prm b/testsGPU/pseudopotential/real/parameterFileMg2x_2_spingpu.prm
index ed600d9e3..5625bebbc 100644
--- a/testsGPU/pseudopotential/real/parameterFileMg2x_2_spingpu.prm
+++ b/testsGPU/pseudopotential/real/parameterFileMg2x_2_spingpu.prm
@@ -68,3 +68,10 @@ subsection SCF parameters
        set CHEBYSHEV FILTER TOLERANCE=1e-5
   end
 end
+
+subsection Poisson problem parameters
+  set GPU MODE           = true
+  set MAXIMUM ITERATIONS = 20000
+  set TOLERANCE          = 1e-10
+end
+