diff --git a/scripts/summit_scripts/job.bs b/scripts/summit_scripts/job.bs
index 4b43201e81f5283781b6b924c96af98894072d1a..9c01b93d340442bf570e3e393bf9d3c9de139638 100644
--- a/scripts/summit_scripts/job.bs
+++ b/scripts/summit_scripts/job.bs
@@ -1,35 +1,45 @@
 #!/bin/bash -l
-#BSUB -P gen113 
+#BSUB -P LRN001 
 #BSUB -J namsa 
 #BSUB -o logs.o%J
-#BSUB -W 15
-#BSUB -nnodes 12 
-#BSUB -alloc_flags "smt4 nvme"
+#BSUB -W 00:30
+#BSUB -nnodes 512 
+#BSUB -alloc_flags "smt4 nvme maximizegpfs"
 #BSUB -q batch
 ##BSUB -N
 ##BSUB -csm y
 ##BSUB -alloc_flags "smt4 gpumps nvme"
 
 NODES=$(cat ${LSB_DJOB_HOSTFILE} | sort | uniq | grep -v login | grep -v batch | wc -l)
-HOME="/gpfs/wolf/gen113/scratch/nl7/work"
+BUILDS=${PROJWORK}/lrn001/nl/builds
 
 ### modules ###
 module load gcc/6.4.0
 module load fftw hdf5 cuda
 
 ### python ###
-PYTHON=${HOME}/anaconda3 
+PYTHON=${BUILDS}/miniconda3
+export PATH=$PYTHON/bin:$PATH 
 export PYTHONIOENCODING="utf8"
 export LD_LIBRARY_PATH=${PYTHON}/lib:$LD_LIBRARY_PATH
+CONDA_ENV_NAME="torch1p0"
+source activate $CONDA_ENV_NAME
+echo $(which python)
 
 ### namsa ###
-cd ${HOME}/MSA
-IODIR="${HOME}/MSA/input_output"
-export CIF="${IODIR}/cif_files/Si.cif"
-export H5F="${IODIR}/outputs_${LSB_JOBID}.h5"
-LOG="${IODIR}/namsa_log_${LSB_JOBID}.log"
+CIFDIR="$(pwd)/data/materialsgenomics"
+H5FDIR="$(pwd)/data/h5_files"
+H5FDIR="/mnt/bb/${USER}"
+#export H5F="/mnt/bb/${USER}/outputs_${LSB_JOBID}.h5"
+export PYCUDA_DISABLE_CACHE=1
+LOG="$(pwd)/namsa_log_${LSB_JOBID}.log"
 
-EXEC="${PYTHON}/bin/python -u ./test_namsa_mpi.py 0.75 0"
+EXEC="python -u sim_batch.py $CIFDIR $H5FDIR"
+
+### pami ibv ###
+#export PAMI_ENABLE_STRIPING=0
+#export PAMI_IBV_DEVICE_NAME="mlx5_0:1"
+#export PAMI_IBV_DEVICE_NAME_1="mlx5_3:1"
    
 ### run ###
-jsrun -n${NODES} -a6 -c42 -g6 -r1 --bind=proportional-packed:7 --launch_distribution=packed stdbuf -o0 ./launch.sh "${EXEC}" > $LOG 
+jsrun -n${NODES} -a6 -c42 -g6 -r1 --bind=proportional-packed:7 --launch_distribution=packed ${EXEC} > $LOG 
diff --git a/scripts/summit_scripts/sim_batch.py b/scripts/summit_scripts/sim_batch.py
index b81591eac2caa7a6d886cdfe11827434fb1f87d9..dbacdc61180e394f0edb37ade60321aaa4ef6912 100644
--- a/scripts/summit_scripts/sim_batch.py
+++ b/scripts/summit_scripts/sim_batch.py
@@ -171,6 +171,7 @@ def simulate(h5g, cif_path, gpu_id=0, clean_up=False):
         msa.clean_up(ctx=None, vars=msa.vars)
 
 def main(cifdir_path, h5dir_path):
+    t = time()
     cifpath_list = get_cif_paths(cifdir_path)
     h5path = os.path.join(h5dir_path, 'batch_%d.h5'% comm_rank)
     if os.path.exists(h5path):
@@ -178,18 +179,21 @@ def main(cifdir_path, h5dir_path):
     else:
         mode ='w'
     with h5py.File(h5path, mode=mode) as f:
-        for idx in range(comm_rank, 10, comm_size):
+        for idx in range(comm_rank, len(cifpath_list), comm_size):
             cif_path = cifpath_list[idx]
-            manual = idx < (10 - comm_size) 
+            manual = idx < ( len(cifpath_list) - comm_size) 
             spgroup_num, matname = parse_cif_path(cif_path)
             try:
                 h5g = f.create_group(matname)
             except Exception as e:
                 print("rank=%d" % comm_rank, e, "group=%s exists" % matname)
                 h5g = f[matname]
-            if comm_rank == 0:
-                print('current idx: %d' %idx)
+            if comm_rank == 0 and bool(idx % 500):
+                print('time=%3.2f, idx= %d' %(time() - t, idx))
             simulate(h5g, cif_path, gpu_id=int(np.mod(comm_rank, 6)), clean_up=manual)
+    sim_t = time() - t
+    if comm_rank == 0:
+        print("took %3.3f seconds" % sim_t)    
 
 def main_test(cifdir_path):
     cifpath_list = get_cif_paths(cifdir_path)