; LLVM IR from alexzheng42/sDMD :: analysis (Distance)

; Unoptimized IR (clang -disable-llvm-passes):
target datalayout = "e-m:e-p270:32:32-p271:32:32-p272:64:64-i64:64-i128:128-f80:128-n8:16:32:64-S128"
target triple = "x86_64-unknown-linux-gnu"

%struct.DisStr = type { [256 x i8], i32 }
%struct.PepStr = type { i32, i32, i32, i32, double }
%struct.FileStr = type { i32, [256 x i8] }
%struct.FileListStr = type { i32, [128 x [64 x i8]] }
%struct.SectionStr = type { i64, double, double, double, double, [20 x i8], %struct.WallStr, %struct.DynamicWallStr, %struct.ObstructionStr, %struct.TunnelStr, %struct.FlowStr }
%struct.WallStr = type { [20 x i8], [20 x i8], %struct.AtomStr }
%struct.AtomStr = type { ptr, ptr }
%struct.DynamicWallStr = type { [16 x i8], i32, i32, double, double, double, double, [4 x double] }
%struct.ObstructionStr = type { i32, i32, ptr, ptr, ptr }
%struct.TunnelStr = type { i32, double, double, double, %struct.AtomStr }
%struct.FlowStr = type { i32, %struct.ConstVStr, %struct.ForceStr, %struct.ChargeStr }
%struct.ConstVStr = type { [4 x double] }
%struct.ForceStr = type { [4 x double], ptr, ptr }
%struct.ChargeStr = type { i32, i32, ptr, ptr, ptr, ptr }

@beginP = external hidden global i32, align 4
@numofprotein = external global i32, align 4
@endP = external hidden global i32, align 4
@atomnum = external global i32, align 4
@thisAtomNum = external hidden global i32, align 4
@offSet = external hidden global i32, align 4
@nPP = external global i32, align 4
@protein = external global ptr, align 8
@disInfo = external global %struct.DisStr, align 4
@.str = external hidden unnamed_addr constant [8 x i8], align 1
@.str.1 = external hidden unnamed_addr constant [5 x i8], align 1
@path = external global [1024 x i8], align 16
@files = external global ptr, align 8
@.str.2 = external hidden unnamed_addr constant [2 x i8], align 1
@.str.3 = external hidden unnamed_addr constant [6 x i8], align 1
@.str.4 = external hidden unnamed_addr constant [5 x i8], align 1
@totalAminoAcids = external global i32, align 4
@.str.5 = external hidden unnamed_addr constant [6 x i8], align 1
@.str.6 = external hidden unnamed_addr constant [2 x i8], align 1
@.str.7 = external hidden unnamed_addr constant [25 x i8], align 1
@stdout = external global ptr, align 8
@fileList = external global ptr, align 8
@.str.8 = external hidden unnamed_addr constant [2 x i8], align 1
@.str.9 = external hidden unnamed_addr constant [116 x i8], align 1
@.str.10 = external hidden unnamed_addr constant [70 x i8], align 1
@.str.11 = external hidden unnamed_addr constant [79 x i8], align 1
@sectInfo = external global ptr, align 8
@.str.12 = external hidden unnamed_addr constant [7 x i8], align 1
@.str.13 = external hidden unnamed_addr constant [9 x i8], align 1
@.str.14 = external hidden unnamed_addr constant [8 x i8], align 1
@.str.15 = external hidden unnamed_addr constant [3 x i8], align 1
@.str.16 = external hidden unnamed_addr constant [8 x i8], align 1

; Function Attrs: nounwind uwtable
define dso_local void @DisInfo(i32 noundef %0) #0 {
  %2 = alloca i32, align 4
  %3 = alloca i64, align 8
  %4 = alloca i64, align 8
  %5 = alloca [1024 x i8], align 16
  %6 = alloca [1024 x i8], align 16
  %7 = alloca ptr, align 8
  %8 = alloca ptr, align 8
  %9 = alloca ptr, align 8
  %10 = alloca ptr, align 8
  %11 = alloca i32, align 4
  %12 = alloca i32, align 4
  %13 = alloca i32, align 4
  %14 = alloca i32, align 4
  %15 = alloca i32, align 4
  %16 = alloca i32, align 4
  store i32 %0, ptr %2, align 4, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 8, ptr %3) #8
  store i64 0, ptr %3, align 8, !tbaa !9
  call void @llvm.lifetime.start.p0(i64 8, ptr %4) #8
  call void @llvm.lifetime.start.p0(i64 1024, ptr %5) #8
  call void @llvm.lifetime.start.p0(i64 1024, ptr %6) #8
  call void @llvm.lifetime.start.p0(i64 8, ptr %7) #8
  call void @llvm.lifetime.start.p0(i64 8, ptr %8) #8
  call void @llvm.lifetime.start.p0(i64 8, ptr %9) #8
  call void @llvm.lifetime.start.p0(i64 8, ptr %10) #8
  store i32 1, ptr @beginP, align 4, !tbaa !5
  %17 = load i32, ptr @numofprotein, align 4, !tbaa !5
  store i32 %17, ptr @endP, align 4, !tbaa !5
  %18 = load i32, ptr @atomnum, align 4, !tbaa !5
  store i32 %18, ptr @thisAtomNum, align 4, !tbaa !5
  store i32 0, ptr @offSet, align 4, !tbaa !5
  %19 = load i32, ptr @nPP, align 4, !tbaa !5
  %20 = icmp ne i32 %19, 0
  br i1 %20, label %21, label %44

21:                                               ; preds = %1
  %22 = load i32, ptr @nPP, align 4, !tbaa !5
  store i32 %22, ptr @endP, align 4, !tbaa !5
  store i32 %22, ptr @beginP, align 4, !tbaa !5
  %23 = load ptr, ptr @protein, align 8, !tbaa !11
  %24 = load i32, ptr @nPP, align 4, !tbaa !5
  %25 = sext i32 %24 to i64
  %26 = getelementptr inbounds %struct.PepStr, ptr %23, i64 %25
  %27 = getelementptr inbounds %struct.PepStr, ptr %26, i32 0, i32 1
  %28 = load i32, ptr %27, align 4, !tbaa !13
  %29 = load ptr, ptr @protein, align 8, !tbaa !11
  %30 = load i32, ptr @nPP, align 4, !tbaa !5
  %31 = sext i32 %30 to i64
  %32 = getelementptr inbounds %struct.PepStr, ptr %29, i64 %31
  %33 = getelementptr inbounds %struct.PepStr, ptr %32, i32 0, i32 0
  %34 = load i32, ptr %33, align 8, !tbaa !16
  %35 = sub nsw i32 %28, %34
  %36 = add nsw i32 %35, 1
  store i32 %36, ptr @thisAtomNum, align 4, !tbaa !5
  %37 = load ptr, ptr @protein, align 8, !tbaa !11
  %38 = load i32, ptr @nPP, align 4, !tbaa !5
  %39 = sext i32 %38 to i64
  %40 = getelementptr inbounds %struct.PepStr, ptr %37, i64 %39
  %41 = getelementptr inbounds %struct.PepStr, ptr %40, i32 0, i32 0
  %42 = load i32, ptr %41, align 8, !tbaa !16
  %43 = sub nsw i32 %42, 1
  store i32 %43, ptr @offSet, align 4, !tbaa !5
  br label %44

44:                                               ; preds = %21, %1
  %45 = call i32 @strcmp(ptr noundef @disInfo, ptr noundef @.str) #9
  %46 = icmp eq i32 %45, 0
  br i1 %46, label %47, label %77

47:                                               ; preds = %44
  %48 = getelementptr inbounds [1024 x i8], ptr %5, i64 0, i64 0
  %49 = load ptr, ptr @files, align 8, !tbaa !11
  %50 = getelementptr inbounds ptr, ptr %49, i64 16
  %51 = load ptr, ptr %50, align 8, !tbaa !11
  %52 = load i32, ptr %2, align 4, !tbaa !5
  %53 = sext i32 %52 to i64
  %54 = getelementptr inbounds %struct.FileStr, ptr %51, i64 %53
  %55 = getelementptr inbounds %struct.FileStr, ptr %54, i32 0, i32 1
  %56 = getelementptr inbounds [256 x i8], ptr %55, i64 0, i64 0
  %57 = call i32 (ptr, ptr, ...) @sprintf(ptr noundef %48, ptr noundef @.str.1, ptr noundef @path, ptr noundef %56) #8
  %58 = getelementptr inbounds [1024 x i8], ptr %5, i64 0, i64 0
  %59 = call noalias ptr @fopen(ptr noundef %58, ptr noundef @.str.2)
  store ptr %59, ptr %10, align 8, !tbaa !11
  %60 = load ptr, ptr %10, align 8, !tbaa !11
  %61 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %60, ptr noundef @.str.3, ptr noundef @.str.4) #8
  call void @llvm.lifetime.start.p0(i64 4, ptr %11) #8
  store i32 1, ptr %11, align 4, !tbaa !5
  br label %62

62:                                               ; preds = %71, %47
  %63 = load i32, ptr %11, align 4, !tbaa !5
  %64 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %65 = icmp sle i32 %63, %64
  br i1 %65, label %67, label %66

66:                                               ; preds = %62
  call void @llvm.lifetime.end.p0(i64 4, ptr %11) #8
  br label %74

67:                                               ; preds = %62
  %68 = load ptr, ptr %10, align 8, !tbaa !11
  %69 = load i32, ptr %11, align 4, !tbaa !5
  %70 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %68, ptr noundef @.str.5, i32 noundef %69) #8
  br label %71

71:                                               ; preds = %67
  %72 = load i32, ptr %11, align 4, !tbaa !5
  %73 = add nsw i32 %72, 1
  store i32 %73, ptr %11, align 4, !tbaa !5
  br label %62, !llvm.loop !17

74:                                               ; preds = %66
  %75 = load ptr, ptr %10, align 8, !tbaa !11
  %76 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %75, ptr noundef @.str.6) #8
  br label %77

77:                                               ; preds = %74, %44
  %78 = call i32 (ptr, ...) @printf(ptr noundef @.str.7)
  %79 = load ptr, ptr @stdout, align 8, !tbaa !11
  %80 = call i32 @fflush(ptr noundef %79)
  call void @llvm.lifetime.start.p0(i64 4, ptr %12) #8
  store i32 0, ptr %12, align 4, !tbaa !5
  br label %81

81:                                               ; preds = %279, %77
  %82 = load i32, ptr %12, align 4, !tbaa !5
  %83 = load ptr, ptr @fileList, align 8, !tbaa !11
  %84 = load i32, ptr %2, align 4, !tbaa !5
  %85 = sext i32 %84 to i64
  %86 = getelementptr inbounds %struct.FileListStr, ptr %83, i64 %85
  %87 = getelementptr inbounds %struct.FileListStr, ptr %86, i32 0, i32 0
  %88 = load i32, ptr %87, align 4, !tbaa !19
  %89 = icmp slt i32 %82, %88
  br i1 %89, label %91, label %90

90:                                               ; preds = %81
  store i32 5, ptr %13, align 4
  call void @llvm.lifetime.end.p0(i64 4, ptr %12) #8
  br label %282

91:                                               ; preds = %81
  %92 = getelementptr inbounds [1024 x i8], ptr %6, i64 0, i64 0
  call void @llvm.memset.p0.i64(ptr align 16 %92, i8 0, i64 1024, i1 false)
  %93 = load ptr, ptr @files, align 8, !tbaa !11
  %94 = getelementptr inbounds ptr, ptr %93, i64 4
  %95 = load ptr, ptr %94, align 8, !tbaa !11
  %96 = load i32, ptr %2, align 4, !tbaa !5
  %97 = sext i32 %96 to i64
  %98 = getelementptr inbounds %struct.FileStr, ptr %95, i64 %97
  %99 = getelementptr inbounds %struct.FileStr, ptr %98, i32 0, i32 1
  %100 = getelementptr inbounds [256 x i8], ptr %99, i64 0, i64 0
  %101 = load ptr, ptr @fileList, align 8, !tbaa !11
  %102 = load i32, ptr %2, align 4, !tbaa !5
  %103 = sext i32 %102 to i64
  %104 = getelementptr inbounds %struct.FileListStr, ptr %101, i64 %103
  %105 = getelementptr inbounds %struct.FileListStr, ptr %104, i32 0, i32 1
  %106 = load i32, ptr %12, align 4, !tbaa !5
  %107 = add nsw i32 %106, 1
  %108 = sext i32 %107 to i64
  %109 = getelementptr inbounds [128 x [64 x i8]], ptr %105, i64 0, i64 %108
  %110 = getelementptr inbounds [64 x i8], ptr %109, i64 0, i64 0
  %111 = getelementptr inbounds [1024 x i8], ptr %6, i64 0, i64 0
  call void @FindTargetFile(ptr noundef %100, ptr noundef %110, ptr noundef %111)
  %112 = getelementptr inbounds [1024 x i8], ptr %5, i64 0, i64 0
  %113 = getelementptr inbounds [1024 x i8], ptr %6, i64 0, i64 0
  %114 = call i32 (ptr, ptr, ...) @sprintf(ptr noundef %112, ptr noundef @.str.1, ptr noundef @path, ptr noundef %113) #8
  %115 = getelementptr inbounds [1024 x i8], ptr %5, i64 0, i64 0
  %116 = call noalias ptr @fopen(ptr noundef %115, ptr noundef @.str.8)
  store ptr %116, ptr %9, align 8, !tbaa !11
  %117 = load ptr, ptr %9, align 8, !tbaa !11
  %118 = icmp eq ptr %117, null
  br i1 %118, label %119, label %123

119:                                              ; preds = %91
  %120 = getelementptr inbounds [1024 x i8], ptr %6, i64 0, i64 0
  %121 = call i32 (ptr, ...) @printf(ptr noundef @.str.9, ptr noundef %120, ptr noundef @path, ptr noundef @.str.10, i32 noundef 54)
  %122 = call i32 (ptr, ...) @printf(ptr noundef @.str.11)
  call void @exit(i32 noundef 1) #10
  unreachable

123:                                              ; preds = %91
  %124 = load ptr, ptr @sectInfo, align 8, !tbaa !11
  %125 = load i32, ptr %12, align 4, !tbaa !5
  %126 = sext i32 %125 to i64
  %127 = getelementptr inbounds %struct.SectionStr, ptr %124, i64 %126
  store ptr %127, ptr %8, align 8, !tbaa !11
  %128 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %129 = add nsw i32 %128, 1
  %130 = sext i32 %129 to i64
  %131 = call noalias ptr @calloc(i64 noundef %130, i64 noundef 8) #11
  store ptr %131, ptr %7, align 8, !tbaa !11
  %132 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %133 = add nsw i32 %132, 1
  %134 = load ptr, ptr %8, align 8, !tbaa !11
  %135 = getelementptr inbounds %struct.SectionStr, ptr %134, i32 0, i32 8
  %136 = getelementptr inbounds %struct.ObstructionStr, ptr %135, i32 0, i32 1
  %137 = load i32, ptr %136, align 4, !tbaa !21
  %138 = mul nsw i32 %133, %137
  %139 = sext i32 %138 to i64
  %140 = call noalias ptr @calloc(i64 noundef %139, i64 noundef 8) #11
  %141 = load ptr, ptr %7, align 8, !tbaa !11
  %142 = getelementptr inbounds ptr, ptr %141, i64 0
  store ptr %140, ptr %142, align 8, !tbaa !11
  call void @llvm.lifetime.start.p0(i64 4, ptr %14) #8
  store i32 1, ptr %14, align 4, !tbaa !5
  br label %143

143:                                              ; preds = %165, %123
  %144 = load i32, ptr %14, align 4, !tbaa !5
  %145 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %146 = add nsw i32 %145, 1
  %147 = icmp slt i32 %144, %146
  br i1 %147, label %149, label %148

148:                                              ; preds = %143
  store i32 8, ptr %13, align 4
  call void @llvm.lifetime.end.p0(i64 4, ptr %14) #8
  br label %168

149:                                              ; preds = %143
  %150 = load ptr, ptr %7, align 8, !tbaa !11
  %151 = getelementptr inbounds ptr, ptr %150, i64 0
  %152 = load ptr, ptr %151, align 8, !tbaa !11
  %153 = load i32, ptr %14, align 4, !tbaa !5
  %154 = load ptr, ptr %8, align 8, !tbaa !11
  %155 = getelementptr inbounds %struct.SectionStr, ptr %154, i32 0, i32 8
  %156 = getelementptr inbounds %struct.ObstructionStr, ptr %155, i32 0, i32 1
  %157 = load i32, ptr %156, align 4, !tbaa !21
  %158 = mul nsw i32 %153, %157
  %159 = sext i32 %158 to i64
  %160 = getelementptr inbounds double, ptr %152, i64 %159
  %161 = load ptr, ptr %7, align 8, !tbaa !11
  %162 = load i32, ptr %14, align 4, !tbaa !5
  %163 = sext i32 %162 to i64
  %164 = getelementptr inbounds ptr, ptr %161, i64 %163
  store ptr %160, ptr %164, align 8, !tbaa !11
  br label %165

165:                                              ; preds = %149
  %166 = load i32, ptr %14, align 4, !tbaa !5
  %167 = add nsw i32 %166, 1
  store i32 %167, ptr %14, align 4, !tbaa !5
  br label %143, !llvm.loop !32

168:                                              ; preds = %148
  %169 = load ptr, ptr @sectInfo, align 8, !tbaa !11
  %170 = load i32, ptr %12, align 4, !tbaa !5
  %171 = sext i32 %170 to i64
  %172 = getelementptr inbounds %struct.SectionStr, ptr %169, i64 %171
  %173 = getelementptr inbounds %struct.SectionStr, ptr %172, i32 0, i32 1
  %174 = load double, ptr %173, align 8, !tbaa !33
  %175 = load ptr, ptr @sectInfo, align 8, !tbaa !11
  %176 = load i32, ptr %12, align 4, !tbaa !5
  %177 = sext i32 %176 to i64
  %178 = getelementptr inbounds %struct.SectionStr, ptr %175, i64 %177
  %179 = getelementptr inbounds %struct.SectionStr, ptr %178, i32 0, i32 0
  %180 = load i64, ptr %179, align 8, !tbaa !34
  %181 = sitofp i64 %180 to double
  %182 = fadd double %174, %181
  %183 = load ptr, ptr @sectInfo, align 8, !tbaa !11
  %184 = load i32, ptr %12, align 4, !tbaa !5
  %185 = sext i32 %184 to i64
  %186 = getelementptr inbounds %struct.SectionStr, ptr %183, i64 %185
  %187 = getelementptr inbounds %struct.SectionStr, ptr %186, i32 0, i32 4
  %188 = load double, ptr %187, align 8, !tbaa !35
  %189 = fdiv double %182, %188
  %190 = fadd double %189, 1.000000e+00
  %191 = fptosi double %190 to i64
  store i64 %191, ptr %4, align 8, !tbaa !9
  %192 = load ptr, ptr @sectInfo, align 8, !tbaa !11
  %193 = load i32, ptr %12, align 4, !tbaa !5
  %194 = sext i32 %193 to i64
  %195 = getelementptr inbounds %struct.SectionStr, ptr %192, i64 %194
  %196 = getelementptr inbounds %struct.SectionStr, ptr %195, i32 0, i32 1
  %197 = load double, ptr %196, align 8, !tbaa !33
  %198 = load ptr, ptr @sectInfo, align 8, !tbaa !11
  %199 = load i32, ptr %12, align 4, !tbaa !5
  %200 = sext i32 %199 to i64
  %201 = getelementptr inbounds %struct.SectionStr, ptr %198, i64 %200
  %202 = getelementptr inbounds %struct.SectionStr, ptr %201, i32 0, i32 4
  %203 = load double, ptr %202, align 8, !tbaa !35
  %204 = fdiv double %197, %203
  %205 = fptosi double %204 to i64
  store i64 %205, ptr %3, align 8, !tbaa !9
  br label %206

206:                                              ; preds = %269, %168
  %207 = load i64, ptr %3, align 8, !tbaa !9
  %208 = load i64, ptr %4, align 8, !tbaa !9
  %209 = icmp slt i64 %207, %208
  br i1 %209, label %210, label %272

210:                                              ; preds = %206
  %211 = load ptr, ptr %9, align 8, !tbaa !11
  %212 = call i32 @ReadGro(ptr noundef %211)
  %213 = icmp ne i32 %212, 0
  br i1 %213, label %214, label %215

214:                                              ; preds = %210
  br label %272

215:                                              ; preds = %210
  %216 = load i64, ptr %3, align 8, !tbaa !9
  call void @PrintProcess(i64 noundef %216)
  %217 = call i32 @strcmp(ptr noundef @disInfo, ptr noundef @.str) #9
  %218 = icmp eq i32 %217, 0
  br i1 %218, label %219, label %268

219:                                              ; preds = %215
  %220 = load ptr, ptr %8, align 8, !tbaa !11
  %221 = load ptr, ptr %7, align 8, !tbaa !11
  call void @CalParticle2Wall(ptr noundef @.str.12, ptr noundef %220, ptr noundef %221)
  %222 = load ptr, ptr %10, align 8, !tbaa !11
  %223 = load i64, ptr %3, align 8, !tbaa !9
  %224 = sitofp i64 %223 to double
  %225 = load ptr, ptr %8, align 8, !tbaa !11
  %226 = getelementptr inbounds %struct.SectionStr, ptr %225, i32 0, i32 4
  %227 = load double, ptr %226, align 8, !tbaa !35
  %228 = fmul double %224, %227
  %229 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %222, ptr noundef @.str.13, double noundef %228) #8
  call void @llvm.lifetime.start.p0(i64 4, ptr %15) #8
  store i32 1, ptr %15, align 4, !tbaa !5
  br label %230

230:                                              ; preds = %262, %219
  %231 = load i32, ptr %15, align 4, !tbaa !5
  %232 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %233 = icmp sle i32 %231, %232
  br i1 %233, label %235, label %234

234:                                              ; preds = %230
  store i32 14, ptr %13, align 4
  call void @llvm.lifetime.end.p0(i64 4, ptr %15) #8
  br label %265

235:                                              ; preds = %230
  call void @llvm.lifetime.start.p0(i64 4, ptr %16) #8
  store i32 0, ptr %16, align 4, !tbaa !5
  br label %236

236:                                              ; preds = %256, %235
  %237 = load i32, ptr %16, align 4, !tbaa !5
  %238 = load ptr, ptr %8, align 8, !tbaa !11
  %239 = getelementptr inbounds %struct.SectionStr, ptr %238, i32 0, i32 8
  %240 = getelementptr inbounds %struct.ObstructionStr, ptr %239, i32 0, i32 1
  %241 = load i32, ptr %240, align 4, !tbaa !21
  %242 = icmp slt i32 %237, %241
  br i1 %242, label %244, label %243

243:                                              ; preds = %236
  store i32 17, ptr %13, align 4
  call void @llvm.lifetime.end.p0(i64 4, ptr %16) #8
  br label %259

244:                                              ; preds = %236
  %245 = load ptr, ptr %10, align 8, !tbaa !11
  %246 = load ptr, ptr %7, align 8, !tbaa !11
  %247 = load i32, ptr %15, align 4, !tbaa !5
  %248 = sext i32 %247 to i64
  %249 = getelementptr inbounds ptr, ptr %246, i64 %248
  %250 = load ptr, ptr %249, align 8, !tbaa !11
  %251 = load i32, ptr %16, align 4, !tbaa !5
  %252 = sext i32 %251 to i64
  %253 = getelementptr inbounds double, ptr %250, i64 %252
  %254 = load double, ptr %253, align 8, !tbaa !36
  %255 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %245, ptr noundef @.str.14, double noundef %254) #8
  br label %256

256:                                              ; preds = %244
  %257 = load i32, ptr %16, align 4, !tbaa !5
  %258 = add nsw i32 %257, 1
  store i32 %258, ptr %16, align 4, !tbaa !5
  br label %236, !llvm.loop !37

259:                                              ; preds = %243
  %260 = load ptr, ptr %10, align 8, !tbaa !11
  %261 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %260, ptr noundef @.str.15) #8
  br label %262

262:                                              ; preds = %259
  %263 = load i32, ptr %15, align 4, !tbaa !5
  %264 = add nsw i32 %263, 1
  store i32 %264, ptr %15, align 4, !tbaa !5
  br label %230, !llvm.loop !38

265:                                              ; preds = %234
  %266 = load ptr, ptr %10, align 8, !tbaa !11
  %267 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %266, ptr noundef @.str.6) #8
  br label %268

268:                                              ; preds = %265, %215
  br label %269

269:                                              ; preds = %268
  %270 = load i64, ptr %3, align 8, !tbaa !9
  %271 = add nsw i64 %270, 1
  store i64 %271, ptr %3, align 8, !tbaa !9
  br label %206, !llvm.loop !39

272:                                              ; preds = %214, %206
  %273 = load ptr, ptr %9, align 8, !tbaa !11
  %274 = call i32 @fclose(ptr noundef %273)
  %275 = load ptr, ptr %7, align 8, !tbaa !11
  %276 = getelementptr inbounds ptr, ptr %275, i64 0
  %277 = load ptr, ptr %276, align 8, !tbaa !11
  call void @free(ptr noundef %277) #8
  %278 = load ptr, ptr %7, align 8, !tbaa !11
  call void @free(ptr noundef %278) #8
  store ptr null, ptr %7, align 8, !tbaa !11
  br label %279

279:                                              ; preds = %272
  %280 = load i32, ptr %12, align 4, !tbaa !5
  %281 = add nsw i32 %280, 1
  store i32 %281, ptr %12, align 4, !tbaa !5
  br label %81, !llvm.loop !40

282:                                              ; preds = %90
  %283 = load ptr, ptr %10, align 8, !tbaa !11
  %284 = call i32 @fclose(ptr noundef %283)
  %285 = call i32 (ptr, ...) @printf(ptr noundef @.str.16)
  %286 = load ptr, ptr @stdout, align 8, !tbaa !11
  %287 = call i32 @fflush(ptr noundef %286)
  store i32 1, ptr %13, align 4
  call void @llvm.lifetime.end.p0(i64 8, ptr %10) #8
  call void @llvm.lifetime.end.p0(i64 8, ptr %9) #8
  call void @llvm.lifetime.end.p0(i64 8, ptr %8) #8
  call void @llvm.lifetime.end.p0(i64 8, ptr %7) #8
  call void @llvm.lifetime.end.p0(i64 1024, ptr %6) #8
  call void @llvm.lifetime.end.p0(i64 1024, ptr %5) #8
  call void @llvm.lifetime.end.p0(i64 8, ptr %4) #8
  call void @llvm.lifetime.end.p0(i64 8, ptr %3) #8
  ret void
}

; Function Attrs: nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.start.p0(i64 immarg, ptr nocapture) #1

; Function Attrs: nounwind willreturn memory(read)
declare i32 @strcmp(ptr noundef, ptr noundef) #2

; Function Attrs: nounwind
declare i32 @sprintf(ptr noundef, ptr noundef, ...) #3

declare noalias ptr @fopen(ptr noundef, ptr noundef) #4

; Function Attrs: nounwind
declare i32 @fprintf(ptr noundef, ptr noundef, ...) #3

; Function Attrs: nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.end.p0(i64 immarg, ptr nocapture) #1

declare i32 @printf(ptr noundef, ...) #4

declare i32 @fflush(ptr noundef) #4

; Function Attrs: nocallback nofree nounwind willreturn memory(argmem: write)
declare void @llvm.memset.p0.i64(ptr nocapture writeonly, i8, i64, i1 immarg) #5

declare void @FindTargetFile(ptr noundef, ptr noundef, ptr noundef) #4

; Function Attrs: noreturn nounwind
declare void @exit(i32 noundef) #6

; Function Attrs: nounwind allocsize(0,1)
declare noalias ptr @calloc(i64 noundef, i64 noundef) #7

declare i32 @ReadGro(ptr noundef) #4

declare void @PrintProcess(i64 noundef) #4

; Function Attrs: nounwind uwtable
declare dso_local void @CalParticle2Wall(ptr noundef, ptr noundef, ptr noundef) #0

declare i32 @fclose(ptr noundef) #4

; Function Attrs: nounwind
declare void @free(ptr noundef) #3

attributes #0 = { nounwind uwtable "min-legal-vector-width"="0" "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #1 = { nocallback nofree nosync nounwind willreturn memory(argmem: readwrite) }
attributes #2 = { nounwind willreturn memory(read) "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #3 = { nounwind "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #4 = { "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #5 = { nocallback nofree nounwind willreturn memory(argmem: write) }
attributes #6 = { noreturn nounwind "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #7 = { nounwind allocsize(0,1) "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #8 = { nounwind }
attributes #9 = { nounwind willreturn memory(read) }
attributes #10 = { noreturn nounwind }
attributes #11 = { nounwind allocsize(0,1) }

!llvm.module.flags = !{!0, !1, !2, !3}
!llvm.ident = !{!4}

!0 = !{i32 1, !"wchar_size", i32 4}
!1 = !{i32 8, !"PIC Level", i32 2}
!2 = !{i32 7, !"PIE Level", i32 2}
!3 = !{i32 7, !"uwtable", i32 2}
!4 = !{!"clang version 19.1.0 (git@github.com:llvm/llvm-project.git a4bf6cd7cfb1a1421ba92bca9d017b49936c55e4)"}
!5 = !{!6, !6, i64 0}
!6 = !{!"int", !7, i64 0}
!7 = !{!"omnipotent char", !8, i64 0}
!8 = !{!"Simple C/C++ TBAA"}
!9 = !{!10, !10, i64 0}
!10 = !{!"long", !7, i64 0}
!11 = !{!12, !12, i64 0}
!12 = !{!"any pointer", !7, i64 0}
!13 = !{!14, !6, i64 4}
!14 = !{!"PepStr", !6, i64 0, !6, i64 4, !6, i64 8, !6, i64 12, !15, i64 16}
!15 = !{!"double", !7, i64 0}
!16 = !{!14, !6, i64 0}
!17 = distinct !{!17, !18}
!18 = !{!"llvm.loop.mustprogress"}
!19 = !{!20, !6, i64 0}
!20 = !{!"FileListStr", !6, i64 0, !7, i64 4}
!21 = !{!22, !6, i64 212}
!22 = !{!"SectionStr", !10, i64 0, !15, i64 8, !15, i64 16, !15, i64 24, !15, i64 32, !7, i64 40, !23, i64 64, !25, i64 120, !26, i64 208, !27, i64 240, !28, i64 288}
!23 = !{!"WallStr", !7, i64 0, !7, i64 20, !24, i64 40}
!24 = !{!"AtomStr", !12, i64 0, !12, i64 8}
!25 = !{!"DynamicWallStr", !7, i64 0, !6, i64 16, !6, i64 20, !15, i64 24, !15, i64 32, !15, i64 40, !15, i64 48, !7, i64 56}
!26 = !{!"ObstructionStr", !6, i64 0, !6, i64 4, !12, i64 8, !12, i64 16, !12, i64 24}
!27 = !{!"TunnelStr", !6, i64 0, !15, i64 8, !15, i64 16, !15, i64 24, !24, i64 32}
!28 = !{!"FlowStr", !6, i64 0, !29, i64 8, !30, i64 40, !31, i64 88}
!29 = !{!"ConstVStr", !7, i64 0}
!30 = !{!"ForceStr", !7, i64 0, !12, i64 32, !12, i64 40}
!31 = !{!"ChargeStr", !6, i64 0, !6, i64 4, !12, i64 8, !12, i64 16, !12, i64 24, !12, i64 32}
!32 = distinct !{!32, !18}
!33 = !{!22, !15, i64 8}
!34 = !{!22, !10, i64 0}
!35 = !{!22, !15, i64 32}
!36 = !{!15, !15, i64 0}
!37 = distinct !{!37, !18}
!38 = distinct !{!38, !18}
!39 = distinct !{!39, !18}
!40 = distinct !{!40, !18}


; Optimized IR (opt -passes='default<O3>'):
target datalayout = "e-m:e-p270:32:32-p271:32:32-p272:64:64-i64:64-i128:128-f80:128-n8:16:32:64-S128"
target triple = "x86_64-unknown-linux-gnu"

%struct.DisStr = type { [256 x i8], i32 }
%struct.PepStr = type { i32, i32, i32, i32, double }
%struct.FileStr = type { i32, [256 x i8] }
%struct.FileListStr = type { i32, [128 x [64 x i8]] }
%struct.SectionStr = type { i64, double, double, double, double, [20 x i8], %struct.WallStr, %struct.DynamicWallStr, %struct.ObstructionStr, %struct.TunnelStr, %struct.FlowStr }
%struct.WallStr = type { [20 x i8], [20 x i8], %struct.AtomStr }
%struct.AtomStr = type { ptr, ptr }
%struct.DynamicWallStr = type { [16 x i8], i32, i32, double, double, double, double, [4 x double] }
%struct.ObstructionStr = type { i32, i32, ptr, ptr, ptr }
%struct.TunnelStr = type { i32, double, double, double, %struct.AtomStr }
%struct.FlowStr = type { i32, %struct.ConstVStr, %struct.ForceStr, %struct.ChargeStr }
%struct.ConstVStr = type { [4 x double] }
%struct.ForceStr = type { [4 x double], ptr, ptr }
%struct.ChargeStr = type { i32, i32, ptr, ptr, ptr, ptr }

@beginP = external hidden local_unnamed_addr global i32, align 4
@numofprotein = external local_unnamed_addr global i32, align 4
@endP = external hidden local_unnamed_addr global i32, align 4
@atomnum = external local_unnamed_addr global i32, align 4
@thisAtomNum = external hidden local_unnamed_addr global i32, align 4
@offSet = external hidden local_unnamed_addr global i32, align 4
@nPP = external local_unnamed_addr global i32, align 4
@protein = external local_unnamed_addr global ptr, align 8
@disInfo = external global %struct.DisStr, align 4
@.str = external hidden unnamed_addr constant [8 x i8], align 1
@.str.1 = external hidden unnamed_addr constant [5 x i8], align 1
@path = external global [1024 x i8], align 16
@files = external local_unnamed_addr global ptr, align 8
@.str.2 = external hidden unnamed_addr constant [2 x i8], align 1
@.str.3 = external hidden unnamed_addr constant [6 x i8], align 1
@.str.4 = external hidden unnamed_addr constant [5 x i8], align 1
@totalAminoAcids = external local_unnamed_addr global i32, align 4
@.str.5 = external hidden unnamed_addr constant [6 x i8], align 1
@.str.6 = external hidden unnamed_addr constant [2 x i8], align 1
@.str.7 = external hidden unnamed_addr constant [25 x i8], align 1
@stdout = external local_unnamed_addr global ptr, align 8
@fileList = external local_unnamed_addr global ptr, align 8
@.str.8 = external hidden unnamed_addr constant [2 x i8], align 1
@.str.9 = external hidden unnamed_addr constant [116 x i8], align 1
@.str.10 = external hidden unnamed_addr constant [70 x i8], align 1
@.str.11 = external hidden unnamed_addr constant [79 x i8], align 1
@sectInfo = external local_unnamed_addr global ptr, align 8
@.str.12 = external hidden unnamed_addr constant [7 x i8], align 1
@.str.13 = external hidden unnamed_addr constant [9 x i8], align 1
@.str.14 = external hidden unnamed_addr constant [8 x i8], align 1
@.str.15 = external hidden unnamed_addr constant [3 x i8], align 1
@.str.16 = external hidden unnamed_addr constant [8 x i8], align 1

; Function Attrs: nounwind uwtable
define dso_local void @DisInfo(i32 noundef %0) local_unnamed_addr #0 {
  %2 = alloca [1024 x i8], align 16
  %3 = alloca [1024 x i8], align 16
  call void @llvm.lifetime.start.p0(i64 1024, ptr nonnull %2) #9
  call void @llvm.lifetime.start.p0(i64 1024, ptr nonnull %3) #9
  store i32 1, ptr @beginP, align 4, !tbaa !5
  %4 = load i32, ptr @numofprotein, align 4, !tbaa !5
  store i32 %4, ptr @endP, align 4, !tbaa !5
  %5 = load i32, ptr @atomnum, align 4, !tbaa !5
  store i32 %5, ptr @thisAtomNum, align 4, !tbaa !5
  store i32 0, ptr @offSet, align 4, !tbaa !5
  %6 = load i32, ptr @nPP, align 4, !tbaa !5
  %.not = icmp eq i32 %6, 0
  br i1 %.not, label %18, label %7

7:                                                ; preds = %1
  store i32 %6, ptr @endP, align 4, !tbaa !5
  store i32 %6, ptr @beginP, align 4, !tbaa !5
  %8 = load ptr, ptr @protein, align 8, !tbaa !9
  %9 = sext i32 %6 to i64
  %10 = getelementptr inbounds %struct.PepStr, ptr %8, i64 %9
  %11 = getelementptr inbounds i8, ptr %10, i64 4
  %12 = load i32, ptr %11, align 4, !tbaa !11
  %13 = load i32, ptr %10, align 8, !tbaa !14
  %14 = add i32 %12, 1
  %15 = sub i32 %14, %13
  store i32 %15, ptr @thisAtomNum, align 4, !tbaa !5
  %16 = load i32, ptr %10, align 8, !tbaa !14
  %17 = add nsw i32 %16, -1
  store i32 %17, ptr @offSet, align 4, !tbaa !5
  br label %18

18:                                               ; preds = %7, %1
  %19 = tail call i32 @strcmp(ptr noundef nonnull dereferenceable(1) @disInfo, ptr noundef nonnull dereferenceable(1) @.str) #10
  %20 = icmp eq i32 %19, 0
  br i1 %20, label %21, label %._crit_edge98

._crit_edge98:                                    ; preds = %18
  %.pre = sext i32 %0 to i64
  br label %35

21:                                               ; preds = %18
  %22 = load ptr, ptr @files, align 8, !tbaa !9
  %23 = getelementptr inbounds i8, ptr %22, i64 128
  %24 = load ptr, ptr %23, align 8, !tbaa !9
  %25 = sext i32 %0 to i64
  %26 = getelementptr inbounds %struct.FileStr, ptr %24, i64 %25, i32 1
  %27 = call i32 (ptr, ptr, ...) @sprintf(ptr noundef nonnull dereferenceable(1) %2, ptr noundef nonnull dereferenceable(1) @.str.1, ptr noundef nonnull @path, ptr noundef nonnull %26) #9
  %28 = call noalias ptr @fopen(ptr noundef nonnull %2, ptr noundef nonnull @.str.2)
  %29 = tail call i32 (ptr, ptr, ...) @fprintf(ptr noundef %28, ptr noundef nonnull @.str.3, ptr noundef nonnull @.str.4) #9
  %30 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %.not6165 = icmp slt i32 %30, 1
  br i1 %.not6165, label %._crit_edge, label %.lr.ph

._crit_edge:                                      ; preds = %.lr.ph, %21
  %31 = tail call i32 (ptr, ptr, ...) @fprintf(ptr noundef %28, ptr noundef nonnull @.str.6) #9
  br label %35

.lr.ph:                                           ; preds = %21, %.lr.ph
  %.05666 = phi i32 [ %33, %.lr.ph ], [ 1, %21 ]
  %32 = tail call i32 (ptr, ptr, ...) @fprintf(ptr noundef %28, ptr noundef nonnull @.str.5, i32 noundef %.05666) #9
  %33 = add nuw nsw i32 %.05666, 1
  %34 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %.not61.not = icmp slt i32 %.05666, %34
  br i1 %.not61.not, label %.lr.ph, label %._crit_edge, !llvm.loop !15

35:                                               ; preds = %._crit_edge98, %._crit_edge
  %.pre-phi = phi i64 [ %.pre, %._crit_edge98 ], [ %25, %._crit_edge ]
  %.057 = phi ptr [ undef, %._crit_edge98 ], [ %28, %._crit_edge ]
  %36 = tail call i32 (ptr, ...) @printf(ptr noundef nonnull dereferenceable(1) @.str.7)
  %37 = load ptr, ptr @stdout, align 8, !tbaa !9
  %38 = tail call i32 @fflush(ptr noundef %37)
  %39 = load ptr, ptr @fileList, align 8, !tbaa !9
  %40 = getelementptr inbounds %struct.FileListStr, ptr %39, i64 %.pre-phi
  %41 = load i32, ptr %40, align 4, !tbaa !17
  %42 = icmp sgt i32 %41, 0
  br i1 %42, label %.lr.ph85, label %._crit_edge86

._crit_edge86:                                    ; preds = %._crit_edge81, %35
  %43 = call i32 @fclose(ptr noundef %.057)
  %44 = call i32 (ptr, ...) @printf(ptr noundef nonnull dereferenceable(1) @.str.16)
  %45 = load ptr, ptr @stdout, align 8, !tbaa !9
  %46 = call i32 @fflush(ptr noundef %45)
  call void @llvm.lifetime.end.p0(i64 1024, ptr nonnull %3) #9
  call void @llvm.lifetime.end.p0(i64 1024, ptr nonnull %2) #9
  ret void

.lr.ph85:                                         ; preds = %35, %._crit_edge81
  %indvars.iv95 = phi i64 [ %indvars.iv.next96, %._crit_edge81 ], [ 0, %35 ]
  %47 = phi ptr [ %132, %._crit_edge81 ], [ %39, %35 ]
  call void @llvm.memset.p0.i64(ptr noundef nonnull align 16 dereferenceable(1024) %3, i8 0, i64 1024, i1 false)
  %48 = load ptr, ptr @files, align 8, !tbaa !9
  %49 = getelementptr inbounds i8, ptr %48, i64 32
  %50 = load ptr, ptr %49, align 8, !tbaa !9
  %51 = getelementptr inbounds %struct.FileStr, ptr %50, i64 %.pre-phi, i32 1
  %indvars.iv.next96 = add nuw nsw i64 %indvars.iv95, 1
  %52 = getelementptr inbounds %struct.FileListStr, ptr %47, i64 %.pre-phi, i32 1, i64 %indvars.iv.next96
  call void @FindTargetFile(ptr noundef nonnull %51, ptr noundef nonnull %52, ptr noundef nonnull %3) #9
  %53 = call i32 (ptr, ptr, ...) @sprintf(ptr noundef nonnull dereferenceable(1) %2, ptr noundef nonnull dereferenceable(1) @.str.1, ptr noundef nonnull @path, ptr noundef nonnull %3) #9
  %54 = call noalias ptr @fopen(ptr noundef nonnull %2, ptr noundef nonnull @.str.8)
  %55 = icmp eq ptr %54, null
  br i1 %55, label %56, label %59

56:                                               ; preds = %.lr.ph85
  %57 = call i32 (ptr, ...) @printf(ptr noundef nonnull dereferenceable(1) @.str.9, ptr noundef nonnull %3, ptr noundef nonnull @path, ptr noundef nonnull @.str.10, i32 noundef 54)
  %58 = call i32 (ptr, ...) @printf(ptr noundef nonnull dereferenceable(1) @.str.11)
  call void @exit(i32 noundef 1) #11
  unreachable

59:                                               ; preds = %.lr.ph85
  %60 = load ptr, ptr @sectInfo, align 8, !tbaa !9
  %61 = getelementptr inbounds %struct.SectionStr, ptr %60, i64 %indvars.iv95
  %62 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %63 = add i32 %62, 1
  %64 = sext i32 %63 to i64
  %65 = call noalias ptr @calloc(i64 noundef %64, i64 noundef 8) #12
  %66 = getelementptr inbounds i8, ptr %61, i64 212
  %67 = load i32, ptr %66, align 4, !tbaa !19
  %68 = mul nsw i32 %67, %63
  %69 = sext i32 %68 to i64
  %70 = call noalias ptr @calloc(i64 noundef %69, i64 noundef 8) #12
  store ptr %70, ptr %65, align 8, !tbaa !9
  %.not6267 = icmp slt i32 %62, 1
  br i1 %.not6267, label %._crit_edge71, label %.lr.ph70.preheader

.lr.ph70.preheader:                               ; preds = %59
  %71 = sext i32 %67 to i64
  %wide.trip.count = zext i32 %63 to i64
  %72 = add nsw i64 %wide.trip.count, -1
  %73 = add nsw i64 %wide.trip.count, -2
  %xtraiter = and i64 %72, 3
  %74 = icmp ult i64 %73, 3
  br i1 %74, label %._crit_edge71.loopexit.unr-lcssa, label %.lr.ph70.preheader.new

.lr.ph70.preheader.new:                           ; preds = %.lr.ph70.preheader
  %unroll_iter = and i64 %72, -4
  br label %.lr.ph70

._crit_edge71.loopexit.unr-lcssa:                 ; preds = %.lr.ph70, %.lr.ph70.preheader
  %indvars.iv.unr = phi i64 [ 1, %.lr.ph70.preheader ], [ %indvars.iv.next.3, %.lr.ph70 ]
  %lcmp.mod.not = icmp eq i64 %xtraiter, 0
  br i1 %lcmp.mod.not, label %._crit_edge71, label %.lr.ph70.epil

.lr.ph70.epil:                                    ; preds = %._crit_edge71.loopexit.unr-lcssa, %.lr.ph70.epil
  %indvars.iv.epil = phi i64 [ %indvars.iv.next.epil, %.lr.ph70.epil ], [ %indvars.iv.unr, %._crit_edge71.loopexit.unr-lcssa ]
  %epil.iter = phi i64 [ %epil.iter.next, %.lr.ph70.epil ], [ 0, %._crit_edge71.loopexit.unr-lcssa ]
  %75 = mul nsw i64 %indvars.iv.epil, %71
  %76 = getelementptr inbounds double, ptr %70, i64 %75
  %77 = getelementptr inbounds ptr, ptr %65, i64 %indvars.iv.epil
  store ptr %76, ptr %77, align 8, !tbaa !9
  %indvars.iv.next.epil = add nuw nsw i64 %indvars.iv.epil, 1
  %epil.iter.next = add i64 %epil.iter, 1
  %epil.iter.cmp.not = icmp eq i64 %epil.iter.next, %xtraiter
  br i1 %epil.iter.cmp.not, label %._crit_edge71, label %.lr.ph70.epil, !llvm.loop !31

._crit_edge71:                                    ; preds = %._crit_edge71.loopexit.unr-lcssa, %.lr.ph70.epil, %59
  %78 = getelementptr inbounds i8, ptr %61, i64 8
  %79 = load double, ptr %78, align 8, !tbaa !33
  %80 = load i64, ptr %61, align 8, !tbaa !34
  %81 = sitofp i64 %80 to double
  %82 = fadd double %79, %81
  %83 = getelementptr inbounds i8, ptr %61, i64 32
  %84 = load double, ptr %83, align 8, !tbaa !35
  %85 = fdiv double %82, %84
  %86 = fadd double %85, 1.000000e+00
  %87 = fptosi double %86 to i64
  %88 = fdiv double %79, %84
  %89 = fptosi double %88 to i64
  %90 = icmp slt i64 %89, %87
  br i1 %90, label %.lr.ph80, label %._crit_edge81

.lr.ph70:                                         ; preds = %.lr.ph70, %.lr.ph70.preheader.new
  %indvars.iv = phi i64 [ 1, %.lr.ph70.preheader.new ], [ %indvars.iv.next.3, %.lr.ph70 ]
  %niter = phi i64 [ 0, %.lr.ph70.preheader.new ], [ %niter.next.3, %.lr.ph70 ]
  %91 = mul nsw i64 %indvars.iv, %71
  %92 = getelementptr inbounds double, ptr %70, i64 %91
  %93 = getelementptr inbounds ptr, ptr %65, i64 %indvars.iv
  store ptr %92, ptr %93, align 8, !tbaa !9
  %indvars.iv.next = add nuw nsw i64 %indvars.iv, 1
  %94 = mul nsw i64 %indvars.iv.next, %71
  %95 = getelementptr inbounds double, ptr %70, i64 %94
  %96 = getelementptr inbounds ptr, ptr %65, i64 %indvars.iv.next
  store ptr %95, ptr %96, align 8, !tbaa !9
  %indvars.iv.next.1 = add nuw nsw i64 %indvars.iv, 2
  %97 = mul nsw i64 %indvars.iv.next.1, %71
  %98 = getelementptr inbounds double, ptr %70, i64 %97
  %99 = getelementptr inbounds ptr, ptr %65, i64 %indvars.iv.next.1
  store ptr %98, ptr %99, align 8, !tbaa !9
  %indvars.iv.next.2 = add nuw nsw i64 %indvars.iv, 3
  %100 = mul nsw i64 %indvars.iv.next.2, %71
  %101 = getelementptr inbounds double, ptr %70, i64 %100
  %102 = getelementptr inbounds ptr, ptr %65, i64 %indvars.iv.next.2
  store ptr %101, ptr %102, align 8, !tbaa !9
  %indvars.iv.next.3 = add nuw nsw i64 %indvars.iv, 4
  %niter.next.3 = add nuw i64 %niter, 4
  %niter.ncmp.3 = icmp eq i64 %niter.next.3, %unroll_iter
  br i1 %niter.ncmp.3, label %._crit_edge71.loopexit.unr-lcssa, label %.lr.ph70, !llvm.loop !36

.lr.ph80:                                         ; preds = %._crit_edge71, %128
  %.05878 = phi i64 [ %129, %128 ], [ %89, %._crit_edge71 ]
  %103 = call i32 @ReadGro(ptr noundef nonnull %54) #9
  %.not63 = icmp eq i32 %103, 0
  br i1 %.not63, label %104, label %._crit_edge81

104:                                              ; preds = %.lr.ph80
  call void @PrintProcess(i64 noundef %.05878) #9
  %105 = call i32 @strcmp(ptr noundef nonnull dereferenceable(1) @disInfo, ptr noundef nonnull dereferenceable(1) @.str) #10
  %106 = icmp eq i32 %105, 0
  br i1 %106, label %107, label %128

107:                                              ; preds = %104
  call void @CalParticle2Wall(ptr noundef nonnull @.str.12, ptr noundef nonnull %61, ptr noundef nonnull %65)
  %108 = sitofp i64 %.05878 to double
  %109 = load double, ptr %83, align 8, !tbaa !35
  %110 = fmul double %109, %108
  %111 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %.057, ptr noundef nonnull @.str.13, double noundef %110) #9
  %112 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %.not6475 = icmp slt i32 %112, 1
  br i1 %.not6475, label %._crit_edge77, label %.preheader

.preheader:                                       ; preds = %107, %._crit_edge74
  %indvars.iv91 = phi i64 [ %indvars.iv.next92, %._crit_edge74 ], [ 1, %107 ]
  %113 = load i32, ptr %66, align 4, !tbaa !19
  %114 = icmp sgt i32 %113, 0
  br i1 %114, label %.lr.ph73, label %._crit_edge74

.lr.ph73:                                         ; preds = %.preheader
  %115 = getelementptr inbounds ptr, ptr %65, i64 %indvars.iv91
  br label %120

._crit_edge77:                                    ; preds = %._crit_edge74, %107
  %116 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %.057, ptr noundef nonnull @.str.6) #9
  br label %128

._crit_edge74:                                    ; preds = %120, %.preheader
  %117 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %.057, ptr noundef nonnull @.str.15) #9
  %indvars.iv.next92 = add nuw nsw i64 %indvars.iv91, 1
  %118 = load i32, ptr @totalAminoAcids, align 4, !tbaa !5
  %119 = sext i32 %118 to i64
  %.not64.not = icmp slt i64 %indvars.iv91, %119
  br i1 %.not64.not, label %.preheader, label %._crit_edge77, !llvm.loop !37

120:                                              ; preds = %.lr.ph73, %120
  %indvars.iv88 = phi i64 [ 0, %.lr.ph73 ], [ %indvars.iv.next89, %120 ]
  %121 = load ptr, ptr %115, align 8, !tbaa !9
  %122 = getelementptr inbounds double, ptr %121, i64 %indvars.iv88
  %123 = load double, ptr %122, align 8, !tbaa !38
  %124 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %.057, ptr noundef nonnull @.str.14, double noundef %123) #9
  %indvars.iv.next89 = add nuw nsw i64 %indvars.iv88, 1
  %125 = load i32, ptr %66, align 4, !tbaa !19
  %126 = sext i32 %125 to i64
  %127 = icmp slt i64 %indvars.iv.next89, %126
  br i1 %127, label %120, label %._crit_edge74, !llvm.loop !39

128:                                              ; preds = %104, %._crit_edge77
  %129 = add i64 %.05878, 1
  %exitcond94.not = icmp eq i64 %129, %87
  br i1 %exitcond94.not, label %._crit_edge81, label %.lr.ph80, !llvm.loop !40

._crit_edge81:                                    ; preds = %128, %.lr.ph80, %._crit_edge71
  %130 = call i32 @fclose(ptr noundef nonnull %54)
  %131 = load ptr, ptr %65, align 8, !tbaa !9
  call void @free(ptr noundef %131) #9
  call void @free(ptr noundef %65) #9
  %132 = load ptr, ptr @fileList, align 8, !tbaa !9
  %133 = getelementptr inbounds %struct.FileListStr, ptr %132, i64 %.pre-phi
  %134 = load i32, ptr %133, align 4, !tbaa !17
  %135 = sext i32 %134 to i64
  %136 = icmp slt i64 %indvars.iv.next96, %135
  br i1 %136, label %.lr.ph85, label %._crit_edge86, !llvm.loop !41
}

; Function Attrs: mustprogress nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.start.p0(i64 immarg, ptr nocapture) #1

; Function Attrs: mustprogress nofree nounwind willreturn memory(argmem: read)
declare i32 @strcmp(ptr nocapture noundef, ptr nocapture noundef) local_unnamed_addr #2

; Function Attrs: nofree nounwind
declare noundef i32 @sprintf(ptr noalias nocapture noundef writeonly, ptr nocapture noundef readonly, ...) local_unnamed_addr #3

; Function Attrs: nofree nounwind
declare noalias noundef ptr @fopen(ptr nocapture noundef readonly, ptr nocapture noundef readonly) local_unnamed_addr #3

; Function Attrs: nofree nounwind
declare noundef i32 @fprintf(ptr nocapture noundef, ptr nocapture noundef readonly, ...) local_unnamed_addr #3

; Function Attrs: mustprogress nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.end.p0(i64 immarg, ptr nocapture) #1

; Function Attrs: nofree nounwind
declare noundef i32 @printf(ptr nocapture noundef readonly, ...) local_unnamed_addr #3

; Function Attrs: nofree nounwind
declare noundef i32 @fflush(ptr nocapture noundef) local_unnamed_addr #3

; Function Attrs: mustprogress nocallback nofree nounwind willreturn memory(argmem: write)
declare void @llvm.memset.p0.i64(ptr nocapture writeonly, i8, i64, i1 immarg) #4

declare void @FindTargetFile(ptr noundef, ptr noundef, ptr noundef) local_unnamed_addr #5

; Function Attrs: noreturn nounwind
declare void @exit(i32 noundef) local_unnamed_addr #6

; Function Attrs: mustprogress nofree nounwind willreturn allockind("alloc,zeroed") allocsize(0,1) memory(inaccessiblemem: readwrite)
declare noalias noundef ptr @calloc(i64 noundef, i64 noundef) local_unnamed_addr #7

declare i32 @ReadGro(ptr noundef) local_unnamed_addr #5

declare void @PrintProcess(i64 noundef) local_unnamed_addr #5

; Function Attrs: nounwind uwtable
declare dso_local void @CalParticle2Wall(ptr noundef, ptr noundef, ptr noundef) local_unnamed_addr #0

; Function Attrs: nofree nounwind
declare noundef i32 @fclose(ptr nocapture noundef) local_unnamed_addr #3

; Function Attrs: mustprogress nounwind willreturn allockind("free") memory(argmem: readwrite, inaccessiblemem: readwrite)
declare void @free(ptr allocptr nocapture noundef) local_unnamed_addr #8

attributes #0 = { nounwind uwtable "min-legal-vector-width"="0" "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #1 = { mustprogress nocallback nofree nosync nounwind willreturn memory(argmem: readwrite) }
attributes #2 = { mustprogress nofree nounwind willreturn memory(argmem: read) "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #3 = { nofree nounwind "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #4 = { mustprogress nocallback nofree nounwind willreturn memory(argmem: write) }
attributes #5 = { "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #6 = { noreturn nounwind "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #7 = { mustprogress nofree nounwind willreturn allockind("alloc,zeroed") allocsize(0,1) memory(inaccessiblemem: readwrite) "alloc-family"="malloc" "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #8 = { mustprogress nounwind willreturn allockind("free") memory(argmem: readwrite, inaccessiblemem: readwrite) "alloc-family"="malloc" "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #9 = { nounwind }
attributes #10 = { nounwind willreturn memory(read) }
attributes #11 = { noreturn nounwind }
attributes #12 = { nounwind allocsize(0,1) }

!llvm.module.flags = !{!0, !1, !2, !3}
!llvm.ident = !{!4}

!0 = !{i32 1, !"wchar_size", i32 4}
!1 = !{i32 8, !"PIC Level", i32 2}
!2 = !{i32 7, !"PIE Level", i32 2}
!3 = !{i32 7, !"uwtable", i32 2}
!4 = !{!"clang version 19.1.0 (git@github.com:llvm/llvm-project.git a4bf6cd7cfb1a1421ba92bca9d017b49936c55e4)"}
!5 = !{!6, !6, i64 0}
!6 = !{!"int", !7, i64 0}
!7 = !{!"omnipotent char", !8, i64 0}
!8 = !{!"Simple C/C++ TBAA"}
!9 = !{!10, !10, i64 0}
!10 = !{!"any pointer", !7, i64 0}
!11 = !{!12, !6, i64 4}
!12 = !{!"PepStr", !6, i64 0, !6, i64 4, !6, i64 8, !6, i64 12, !13, i64 16}
!13 = !{!"double", !7, i64 0}
!14 = !{!12, !6, i64 0}
!15 = distinct !{!15, !16}
!16 = !{!"llvm.loop.mustprogress"}
!17 = !{!18, !6, i64 0}
!18 = !{!"FileListStr", !6, i64 0, !7, i64 4}
!19 = !{!20, !6, i64 212}
!20 = !{!"SectionStr", !21, i64 0, !13, i64 8, !13, i64 16, !13, i64 24, !13, i64 32, !7, i64 40, !22, i64 64, !24, i64 120, !25, i64 208, !26, i64 240, !27, i64 288}
!21 = !{!"long", !7, i64 0}
!22 = !{!"WallStr", !7, i64 0, !7, i64 20, !23, i64 40}
!23 = !{!"AtomStr", !10, i64 0, !10, i64 8}
!24 = !{!"DynamicWallStr", !7, i64 0, !6, i64 16, !6, i64 20, !13, i64 24, !13, i64 32, !13, i64 40, !13, i64 48, !7, i64 56}
!25 = !{!"ObstructionStr", !6, i64 0, !6, i64 4, !10, i64 8, !10, i64 16, !10, i64 24}
!26 = !{!"TunnelStr", !6, i64 0, !13, i64 8, !13, i64 16, !13, i64 24, !23, i64 32}
!27 = !{!"FlowStr", !6, i64 0, !28, i64 8, !29, i64 40, !30, i64 88}
!28 = !{!"ConstVStr", !7, i64 0}
!29 = !{!"ForceStr", !7, i64 0, !10, i64 32, !10, i64 40}
!30 = !{!"ChargeStr", !6, i64 0, !6, i64 4, !10, i64 8, !10, i64 16, !10, i64 24, !10, i64 32}
!31 = distinct !{!31, !32}
!32 = !{!"llvm.loop.unroll.disable"}
!33 = !{!20, !13, i64 8}
!34 = !{!20, !21, i64 0}
!35 = !{!20, !13, i64 32}
!36 = distinct !{!36, !16}
!37 = distinct !{!37, !16}
!38 = !{!13, !13, i64 0}
!39 = distinct !{!39, !16}
!40 = distinct !{!40, !16}
!41 = distinct !{!41, !16}


; Effective O3 passes: EarlyCSEPass,GVNPass,GlobalOptPass,IndVarSimplifyPass,InferFunctionAttrsPass,InstCombinePass,InstSimplifyPass,JumpThreadingPass,LCSSAPass,LICMPass,LoopRotatePass,LoopSimplifyPass,LoopUnrollPass,ReassociatePass,SROAPass,SimplifyCFGPass,TailCallElimPass