added different charmm version results

Result_CHARMM.txt

@@ -0,0 +1,156 @@
+###################################
+# CHARMM Version c44b2-serial
+###################################
+
+>> switch COMB 
+ VDW  2.15189824
+ ELE  -123.075679
+
+>> ljpme COMB 
+ VDW  2.15189824
+ ELE  -123.07568
+
+>> switch NBFIX 
+ VDW  58.5793917
+ ELE  -123.075679
+
+>> ljpme NBFIX 
+ VDW  58.5793917
+ ELE  -123.07568
+
+>> switch NBTHOLE 
+ VDW  2.15189824
+ ELE  NaN
+
+>> ljpme NBTHOLE 
+ VDW  2.15189824
+ ELE  -123.07568
+
+>> switch NBFIX_NBTHOLE 
+ VDW  58.5793917
+ ELE  NaN
+
+>> ljpme NBFIX_NBTHOLE 
+ VDW  58.5793917
+ ELE  -123.07568
+
+###################################
+# CHARMM Version charmm-c48a2-serial
+###################################
+
+>> switch COMB 
+ VDW  2.15189824
+ ELE  -123.075679
+
+>> ljpme COMB 
+
+>> switch NBFIX 
+ VDW  58.5793917
+ ELE  -123.075679
+
+>> ljpme NBFIX 
+
+>> switch NBTHOLE 
+ VDW  2.15189824
+ ELE  -106.775973
+
+>> ljpme NBTHOLE 
+
+>> switch NBFIX_NBTHOLE 
+ VDW  58.5793917
+ ELE  -106.775973
+
+>> ljpme NBFIX_NBTHOLE 
+
+###################################
+# CHARMM Version charmm-c48b2-serial-ljpme
+###################################
+
+>> switch COMB 
+ VDW  2.15189824
+ ELE  -123.075679
+
+>> ljpme COMB 
+ VDW  2.23185338
+ ELE  -123.07568
+
+>> switch NBFIX 
+ VDW  58.5793917
+ ELE  -123.075679
+
+>> ljpme NBFIX 
+ VDW  58.6593468
+ ELE  -123.07568
+
+>> switch NBTHOLE 
+ VDW  2.15189824
+ ELE  -106.775973
+
+>> ljpme NBTHOLE 
+ VDW  2.23185338
+ ELE  -123.07568
+
+>> switch NBFIX_NBTHOLE 
+ VDW  58.5793917
+ ELE  -106.775973
+
+>> ljpme NBFIX_NBTHOLE 
+ VDW  58.6593468
+ ELE  -123.07568
+
+###################################
+# CHARMM Version charmm-c48b2-serial-ljpme-avx
+###################################
+
+>> switch COMB 
+ VDW  2.15189824
+ ELE  -123.075679
+
+>> ljpme COMB 
+
+>> switch NBFIX 
+ VDW  58.5793917
+ ELE  -123.075679
+
+>> ljpme NBFIX 
+
+>> switch NBTHOLE 
+ VDW  2.15189824
+ ELE  -106.775973
+
+>> ljpme NBTHOLE 
+
+>> switch NBFIX_NBTHOLE 
+ VDW  58.5793917
+ ELE  -106.775973
+
+>> ljpme NBFIX_NBTHOLE 
+
+###################################
+# CHARMM Version charmm-c48b2-serial-ljpme-avx2
+###################################
+
+>> switch COMB 
+ VDW  2.15189824
+ ELE  -123.075679
+
+>> ljpme COMB 
+
+>> switch NBFIX 
+ VDW  58.5793917
+ ELE  -123.075679
+
+>> ljpme NBFIX 
+
+>> switch NBTHOLE 
+ VDW  2.15189824
+ ELE  -106.775973
+
+>> ljpme NBTHOLE 
+
+>> switch NBFIX_NBTHOLE 
+ VDW  58.5793917
+ ELE  -106.775973
+
+>> ljpme NBFIX_NBTHOLE 
+

Result_OPENMM.txt

@@ -0,0 +1,32 @@
+>> switch COMB 
+VDW  2.1520309338420898
+ELE  -123.0726449704437798
+
+>> ljpme COMB 
+VDW  2.1521031364682783
+ELE  -123.0725573705157583
+
+>> switch NBFIX 
+VDW  58.582552683294075
+ELE  -123.072645882178345
+
+>> ljpme NBFIX 
+VDW  58.58501928354351
+ELE  -123.07255440737854
+
+>> switch NBTHOLE 
+VDW  2.1520309338420898
+ELE  -106.7734920491354798
+
+>> ljpme NBTHOLE 
+VDW  2.1521031364682783
+ELE  -106.7734044492074683
+
+>> switch NBFIX_NBTHOLE 
+VDW  58.582552683294075
+ELE  -106.773491137400985
+
+>> ljpme NBFIX_NBTHOLE 
+VDW  58.58501928354351
+ELE  -106.773403309539305
+

bench_mark

@@ -1,15 +1,16 @@
-Printing Energy Components for Na-Cl system 
-Distance (A),  Total Energy (kcal/mol)
-2.8 -69.629
-
-BOND 0.0
-ANGL 0.0
-DIHE 0.0
-UREY 0.0
-IMPR 0.0
-CMAP 0.0
-VDW  3.568
-ELE  -73.636
-DRUD 0.438
-OTH1 0.0
-TOTE -69.629
+>> COMB 
+VDW  2.152
+ELE  -123.072
+
+>> NBFIX 
+VDW  58.582
+ELE  -123.072
+
+>> NBTHOLE 
+VDW  2.152
+ELE  -106.773
+
+>> NBFIX_NBTHOLE 
+VDW  58.582
+ELE  -106.773
+

charmm_test/ener_ljpme.inp

@@ -58,7 +58,7 @@ set ewse     ?EWSE
 calc ele = @ewks + @ewex + @ewse + @elec
 set tote   ?ENER
 
-open write unit 99 card name ../Output_CHARMM_ljpme.out
+open write unit 99 card name ./Output_CHARMM_ljpme.out
 
 write title unit 99
 * Printing Energy Components for Na-Cl system ljpme