; LLVM IR from microsoft/LightAIMD :: src (lightaimd)

; 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.timespec = type { i64, i64 }
%struct.cmd_line_args = type { i64, ptr, ptr, i64, i64, i64, i64, i64, i64, i64, i64, i64, double, double, double, i64, i64 }
%struct.scf_context = type { ptr, i64, i64, i64, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, double, i64, double, double, double, i64, double, double, i64, double, i64, i64, ptr, ptr, ptr, i64, i64, i64, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, double, ptr, ptr, ptr, ptr, i64 }

@JOB_TYPE_SPE = external constant i64, align 8
@CC_METHOD_HF = external constant i64, align 8
@CC_METHOD_DFT = external constant i64, align 8
@JOB_TYPE_SPF = external constant i64, align 8
@JOB_TYPE_BOMD = external constant i64, align 8
@.str = external hidden unnamed_addr constant [3 x i8], align 1
@.str.1 = external hidden unnamed_addr constant [4 x i8], align 1
@.str.2 = external hidden unnamed_addr constant [32 x i8], align 1

; Function Attrs: nounwind uwtable
define dso_local i32 @main(i32 noundef %0, ptr noundef %1) #0 {
  %3 = alloca i32, align 4
  %4 = alloca i32, align 4
  %5 = alloca ptr, align 8
  %6 = alloca %struct.timespec, align 8
  %7 = alloca %struct.timespec, align 8
  %8 = alloca %struct.cmd_line_args, align 8
  %9 = alloca ptr, align 8
  %10 = alloca i64, align 8
  %11 = alloca ptr, align 8
  %12 = alloca ptr, align 8
  %13 = alloca i64, align 8
  %14 = alloca ptr, align 8
  store i32 0, ptr %3, align 4
  store i32 %0, ptr %4, align 4, !tbaa !5
  store ptr %1, ptr %5, align 8, !tbaa !9
  call void @llvm.lifetime.start.p0(i64 16, ptr %6) #3
  call void @llvm.lifetime.start.p0(i64 16, ptr %7) #3
  call void @get_wall_time(ptr noundef %6)
  call void @llvm.lifetime.start.p0(i64 136, ptr %8) #3
  %15 = load i32, ptr %4, align 4, !tbaa !5
  %16 = load ptr, ptr %5, align 8, !tbaa !9
  call void @cli_parse_args(i32 noundef %15, ptr noundef %16, ptr noundef %8)
  %17 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 15
  %18 = load i64, ptr %17, align 8, !tbaa !11
  %19 = icmp ne i64 %18, 0
  br i1 %19, label %23, label %20

20:                                               ; preds = %2
  %21 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 2
  %22 = load ptr, ptr %21, align 8, !tbaa !15
  call void @print_molecule(ptr noundef %22)
  br label %23

23:                                               ; preds = %20, %2
  %24 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 0
  %25 = load i64, ptr %24, align 8, !tbaa !16
  %26 = load i64, ptr @JOB_TYPE_SPE, align 8, !tbaa !17
  %27 = icmp eq i64 %25, %26
  br i1 %27, label %28, label %41

28:                                               ; preds = %23
  %29 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 3
  %30 = load i64, ptr %29, align 8, !tbaa !18
  %31 = load i64, ptr @CC_METHOD_HF, align 8, !tbaa !17
  %32 = icmp eq i64 %30, %31
  br i1 %32, label %33, label %34

33:                                               ; preds = %28
  call void @hf_single_point_energy(ptr noundef %8)
  br label %34

34:                                               ; preds = %33, %28
  %35 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 3
  %36 = load i64, ptr %35, align 8, !tbaa !18
  %37 = load i64, ptr @CC_METHOD_DFT, align 8, !tbaa !17
  %38 = icmp eq i64 %36, %37
  br i1 %38, label %39, label %40

39:                                               ; preds = %34
  call void @dft_single_point_energy(ptr noundef %8)
  br label %40

40:                                               ; preds = %39, %34
  br label %41

41:                                               ; preds = %40, %23
  %42 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 0
  %43 = load i64, ptr %42, align 8, !tbaa !16
  %44 = load i64, ptr @JOB_TYPE_SPF, align 8, !tbaa !17
  %45 = icmp eq i64 %43, %44
  br i1 %45, label %46, label %59

46:                                               ; preds = %41
  %47 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 3
  %48 = load i64, ptr %47, align 8, !tbaa !18
  %49 = load i64, ptr @CC_METHOD_HF, align 8, !tbaa !17
  %50 = icmp eq i64 %48, %49
  br i1 %50, label %51, label %52

51:                                               ; preds = %46
  call void @hf_single_point_forces(ptr noundef %8)
  br label %52

52:                                               ; preds = %51, %46
  %53 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 3
  %54 = load i64, ptr %53, align 8, !tbaa !18
  %55 = load i64, ptr @CC_METHOD_DFT, align 8, !tbaa !17
  %56 = icmp eq i64 %54, %55
  br i1 %56, label %57, label %58

57:                                               ; preds = %52
  call void @dft_single_point_forces(ptr noundef %8)
  br label %58

58:                                               ; preds = %57, %52
  br label %59

59:                                               ; preds = %58, %41
  %60 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 0
  %61 = load i64, ptr %60, align 8, !tbaa !16
  %62 = load i64, ptr @JOB_TYPE_BOMD, align 8, !tbaa !17
  %63 = icmp eq i64 %61, %62
  br i1 %63, label %64, label %95

64:                                               ; preds = %59
  %65 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 3
  %66 = load i64, ptr %65, align 8, !tbaa !18
  %67 = load i64, ptr @CC_METHOD_HF, align 8, !tbaa !17
  %68 = icmp eq i64 %66, %67
  br i1 %68, label %69, label %79

69:                                               ; preds = %64
  call void @llvm.lifetime.start.p0(i64 8, ptr %9) #3
  %70 = call ptr @scf_initialize(ptr noundef %8, ptr noundef @hf_scf_config)
  store ptr %70, ptr %9, align 8, !tbaa !9
  call void @llvm.lifetime.start.p0(i64 8, ptr %10) #3
  %71 = load ptr, ptr %9, align 8, !tbaa !9
  %72 = getelementptr inbounds %struct.scf_context, ptr %71, i32 0, i32 1
  %73 = load i64, ptr %72, align 8, !tbaa !19
  store i64 %73, ptr %10, align 8, !tbaa !17
  %74 = load ptr, ptr %9, align 8, !tbaa !9
  call void @scf_finalize(ptr noundef %74)
  call void @llvm.lifetime.start.p0(i64 8, ptr %11) #3
  %75 = load i64, ptr %10, align 8, !tbaa !17
  %76 = call ptr @md_initialize(ptr noundef %8, ptr noundef @hf_calc_forces_on_nuclei, i64 noundef %75, ptr noundef @.str)
  store ptr %76, ptr %11, align 8, !tbaa !9
  %77 = load ptr, ptr %11, align 8, !tbaa !9
  call void @md_simulate(ptr noundef %8, ptr noundef %77)
  %78 = load ptr, ptr %11, align 8, !tbaa !9
  call void @md_finalize(ptr noundef %78)
  call void @llvm.lifetime.end.p0(i64 8, ptr %11) #3
  call void @llvm.lifetime.end.p0(i64 8, ptr %10) #3
  call void @llvm.lifetime.end.p0(i64 8, ptr %9) #3
  br label %79

79:                                               ; preds = %69, %64
  %80 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 3
  %81 = load i64, ptr %80, align 8, !tbaa !18
  %82 = load i64, ptr @CC_METHOD_DFT, align 8, !tbaa !17
  %83 = icmp eq i64 %81, %82
  br i1 %83, label %84, label %94

84:                                               ; preds = %79
  call void @llvm.lifetime.start.p0(i64 8, ptr %12) #3
  %85 = call ptr @scf_initialize(ptr noundef %8, ptr noundef @dft_scf_config)
  store ptr %85, ptr %12, align 8, !tbaa !9
  call void @llvm.lifetime.start.p0(i64 8, ptr %13) #3
  %86 = load ptr, ptr %12, align 8, !tbaa !9
  %87 = getelementptr inbounds %struct.scf_context, ptr %86, i32 0, i32 1
  %88 = load i64, ptr %87, align 8, !tbaa !19
  store i64 %88, ptr %13, align 8, !tbaa !17
  %89 = load ptr, ptr %12, align 8, !tbaa !9
  call void @scf_finalize(ptr noundef %89)
  call void @llvm.lifetime.start.p0(i64 8, ptr %14) #3
  %90 = load i64, ptr %13, align 8, !tbaa !17
  %91 = call ptr @md_initialize(ptr noundef %8, ptr noundef @dft_calc_forces_on_nuclei, i64 noundef %90, ptr noundef @.str.1)
  store ptr %91, ptr %14, align 8, !tbaa !9
  %92 = load ptr, ptr %14, align 8, !tbaa !9
  call void @md_simulate(ptr noundef %8, ptr noundef %92)
  %93 = load ptr, ptr %14, align 8, !tbaa !9
  call void @md_finalize(ptr noundef %93)
  call void @llvm.lifetime.end.p0(i64 8, ptr %14) #3
  call void @llvm.lifetime.end.p0(i64 8, ptr %13) #3
  call void @llvm.lifetime.end.p0(i64 8, ptr %12) #3
  br label %94

94:                                               ; preds = %84, %79
  br label %95

95:                                               ; preds = %94, %59
  %96 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 2
  %97 = load ptr, ptr %96, align 8, !tbaa !15
  call void @free_molecule(ptr noundef %97)
  call void @get_wall_time(ptr noundef %7)
  br label %98

98:                                               ; preds = %95
  %99 = call double @diff_time_ms(ptr noundef %6, ptr noundef %7)
  %100 = call i32 (ptr, ...) @printf(ptr noundef @.str.2, double noundef %99)
  br label %101

101:                                              ; preds = %98
  br label %102

102:                                              ; preds = %101
  %103 = getelementptr inbounds %struct.cmd_line_args, ptr %8, i32 0, i32 15
  %104 = load i64, ptr %103, align 8, !tbaa !11
  %105 = icmp ne i64 %104, 0
  br i1 %105, label %107, label %106

106:                                              ; preds = %102
  call void (...) @print_mm_status()
  br label %107

107:                                              ; preds = %106, %102
  call void @llvm.lifetime.end.p0(i64 136, ptr %8) #3
  call void @llvm.lifetime.end.p0(i64 16, ptr %7) #3
  call void @llvm.lifetime.end.p0(i64 16, ptr %6) #3
  ret i32 0
}

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

declare void @get_wall_time(ptr noundef) #2

declare void @cli_parse_args(i32 noundef, ptr noundef, ptr noundef) #2

declare void @print_molecule(ptr noundef) #2

declare void @hf_single_point_energy(ptr noundef) #2

declare void @dft_single_point_energy(ptr noundef) #2

declare void @hf_single_point_forces(ptr noundef) #2

declare void @dft_single_point_forces(ptr noundef) #2

declare ptr @scf_initialize(ptr noundef, ptr noundef) #2

declare void @hf_scf_config(ptr noundef) #2

declare void @scf_finalize(ptr noundef) #2

declare ptr @md_initialize(ptr noundef, ptr noundef, i64 noundef, ptr noundef) #2

declare void @hf_calc_forces_on_nuclei(ptr noundef, ptr noundef) #2

declare void @md_simulate(ptr noundef, ptr noundef) #2

declare void @md_finalize(ptr noundef) #2

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

declare void @dft_scf_config(ptr noundef) #2

declare void @dft_calc_forces_on_nuclei(ptr noundef, ptr noundef) #2

declare void @free_molecule(ptr noundef) #2

declare i32 @printf(ptr noundef, ...) #2

declare double @diff_time_ms(ptr noundef, ptr noundef) #2

declare void @print_mm_status(...) #2

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 = { "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 }

!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, !13, i64 120}
!12 = !{!"cmd_line_args", !13, i64 0, !10, i64 8, !10, i64 16, !13, i64 24, !13, i64 32, !13, i64 40, !13, i64 48, !13, i64 56, !13, i64 64, !13, i64 72, !13, i64 80, !13, i64 88, !14, i64 96, !14, i64 104, !14, i64 112, !13, i64 120, !13, i64 128}
!13 = !{!"long", !7, i64 0}
!14 = !{!"double", !7, i64 0}
!15 = !{!12, !10, i64 16}
!16 = !{!12, !13, i64 0}
!17 = !{!13, !13, i64 0}
!18 = !{!12, !13, i64 24}
!19 = !{!20, !13, i64 8}
!20 = !{!"scf_context", !10, i64 0, !13, i64 8, !13, i64 16, !13, i64 24, !10, i64 32, !10, i64 40, !10, i64 48, !10, i64 56, !10, i64 64, !10, i64 72, !10, i64 80, !10, i64 88, !10, i64 96, !10, i64 104, !10, i64 112, !10, i64 120, !10, i64 128, !10, i64 136, !10, i64 144, !10, i64 152, !10, i64 160, !10, i64 168, !10, i64 176, !10, i64 184, !14, i64 192, !13, i64 200, !14, i64 208, !14, i64 216, !14, i64 224, !13, i64 232, !14, i64 240, !14, i64 248, !13, i64 256, !14, i64 264, !13, i64 272, !13, i64 280, !10, i64 288, !10, i64 296, !10, i64 304, !13, i64 312, !13, i64 320, !13, i64 328, !10, i64 336, !10, i64 344, !10, i64 352, !10, i64 360, !10, i64 368, !10, i64 376, !10, i64 384, !10, i64 392, !14, i64 400, !10, i64 408, !10, i64 416, !10, i64 424, !10, i64 432, !13, i64 440}


; 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.timespec = type { i64, i64 }
%struct.cmd_line_args = type { i64, ptr, ptr, i64, i64, i64, i64, i64, i64, i64, i64, i64, double, double, double, i64, i64 }

@JOB_TYPE_SPE = external local_unnamed_addr constant i64, align 8
@CC_METHOD_HF = external local_unnamed_addr constant i64, align 8
@CC_METHOD_DFT = external local_unnamed_addr constant i64, align 8
@JOB_TYPE_SPF = external local_unnamed_addr constant i64, align 8
@JOB_TYPE_BOMD = external local_unnamed_addr constant i64, align 8
@.str = external hidden unnamed_addr constant [3 x i8], align 1
@.str.1 = external hidden unnamed_addr constant [4 x i8], align 1
@.str.2 = external hidden unnamed_addr constant [32 x i8], align 1

; Function Attrs: nounwind uwtable
define dso_local noundef i32 @main(i32 noundef %0, ptr noundef %1) local_unnamed_addr #0 {
  %3 = alloca %struct.timespec, align 8
  %4 = alloca %struct.timespec, align 8
  %5 = alloca %struct.cmd_line_args, align 8
  call void @llvm.lifetime.start.p0(i64 16, ptr nonnull %3) #4
  call void @llvm.lifetime.start.p0(i64 16, ptr nonnull %4) #4
  call void @get_wall_time(ptr noundef nonnull %3) #4
  call void @llvm.lifetime.start.p0(i64 136, ptr nonnull %5) #4
  call void @cli_parse_args(i32 noundef %0, ptr noundef %1, ptr noundef nonnull %5) #4
  %6 = getelementptr inbounds i8, ptr %5, i64 120
  %7 = load i64, ptr %6, align 8, !tbaa !5
  %.not = icmp eq i64 %7, 0
  br i1 %.not, label %8, label %11

8:                                                ; preds = %2
  %9 = getelementptr inbounds i8, ptr %5, i64 16
  %10 = load ptr, ptr %9, align 8, !tbaa !12
  call void @print_molecule(ptr noundef %10) #4
  br label %11

11:                                               ; preds = %8, %2
  %12 = load i64, ptr %5, align 8, !tbaa !13
  %13 = load i64, ptr @JOB_TYPE_SPE, align 8, !tbaa !14
  %14 = icmp eq i64 %12, %13
  br i1 %14, label %15, label %26

15:                                               ; preds = %11
  %16 = getelementptr inbounds i8, ptr %5, i64 24
  %17 = load i64, ptr %16, align 8, !tbaa !15
  %18 = load i64, ptr @CC_METHOD_HF, align 8, !tbaa !14
  %19 = icmp eq i64 %17, %18
  br i1 %19, label %20, label %21

20:                                               ; preds = %15
  call void @hf_single_point_energy(ptr noundef nonnull %5) #4
  %.pre = load i64, ptr %16, align 8, !tbaa !15
  br label %21

21:                                               ; preds = %20, %15
  %22 = phi i64 [ %.pre, %20 ], [ %17, %15 ]
  %23 = load i64, ptr @CC_METHOD_DFT, align 8, !tbaa !14
  %24 = icmp eq i64 %22, %23
  br i1 %24, label %25, label %26

25:                                               ; preds = %21
  call void @dft_single_point_energy(ptr noundef nonnull %5) #4
  br label %26

26:                                               ; preds = %21, %25, %11
  %27 = load i64, ptr %5, align 8, !tbaa !13
  %28 = load i64, ptr @JOB_TYPE_SPF, align 8, !tbaa !14
  %29 = icmp eq i64 %27, %28
  br i1 %29, label %30, label %41

30:                                               ; preds = %26
  %31 = getelementptr inbounds i8, ptr %5, i64 24
  %32 = load i64, ptr %31, align 8, !tbaa !15
  %33 = load i64, ptr @CC_METHOD_HF, align 8, !tbaa !14
  %34 = icmp eq i64 %32, %33
  br i1 %34, label %35, label %36

35:                                               ; preds = %30
  call void @hf_single_point_forces(ptr noundef nonnull %5) #4
  %.pre12 = load i64, ptr %31, align 8, !tbaa !15
  br label %36

36:                                               ; preds = %35, %30
  %37 = phi i64 [ %.pre12, %35 ], [ %32, %30 ]
  %38 = load i64, ptr @CC_METHOD_DFT, align 8, !tbaa !14
  %39 = icmp eq i64 %37, %38
  br i1 %39, label %40, label %41

40:                                               ; preds = %36
  call void @dft_single_point_forces(ptr noundef nonnull %5) #4
  br label %41

41:                                               ; preds = %36, %40, %26
  %42 = load i64, ptr %5, align 8, !tbaa !13
  %43 = load i64, ptr @JOB_TYPE_BOMD, align 8, !tbaa !14
  %44 = icmp eq i64 %42, %43
  br i1 %44, label %45, label %64

45:                                               ; preds = %41
  %46 = getelementptr inbounds i8, ptr %5, i64 24
  %47 = load i64, ptr %46, align 8, !tbaa !15
  %48 = load i64, ptr @CC_METHOD_HF, align 8, !tbaa !14
  %49 = icmp eq i64 %47, %48
  br i1 %49, label %50, label %55

50:                                               ; preds = %45
  %51 = call ptr @scf_initialize(ptr noundef nonnull %5, ptr noundef nonnull @hf_scf_config) #4
  %52 = getelementptr inbounds i8, ptr %51, i64 8
  %53 = load i64, ptr %52, align 8, !tbaa !16
  call void @scf_finalize(ptr noundef %51) #4
  %54 = call ptr @md_initialize(ptr noundef nonnull %5, ptr noundef nonnull @hf_calc_forces_on_nuclei, i64 noundef %53, ptr noundef nonnull @.str) #4
  call void @md_simulate(ptr noundef nonnull %5, ptr noundef %54) #4
  call void @md_finalize(ptr noundef %54) #4
  %.pre13 = load i64, ptr %46, align 8, !tbaa !15
  br label %55

55:                                               ; preds = %50, %45
  %56 = phi i64 [ %.pre13, %50 ], [ %47, %45 ]
  %57 = load i64, ptr @CC_METHOD_DFT, align 8, !tbaa !14
  %58 = icmp eq i64 %56, %57
  br i1 %58, label %59, label %64

59:                                               ; preds = %55
  %60 = call ptr @scf_initialize(ptr noundef nonnull %5, ptr noundef nonnull @dft_scf_config) #4
  %61 = getelementptr inbounds i8, ptr %60, i64 8
  %62 = load i64, ptr %61, align 8, !tbaa !16
  call void @scf_finalize(ptr noundef %60) #4
  %63 = call ptr @md_initialize(ptr noundef nonnull %5, ptr noundef nonnull @dft_calc_forces_on_nuclei, i64 noundef %62, ptr noundef nonnull @.str.1) #4
  call void @md_simulate(ptr noundef nonnull %5, ptr noundef %63) #4
  call void @md_finalize(ptr noundef %63) #4
  br label %64

64:                                               ; preds = %55, %59, %41
  %65 = getelementptr inbounds i8, ptr %5, i64 16
  %66 = load ptr, ptr %65, align 8, !tbaa !12
  call void @free_molecule(ptr noundef %66) #4
  call void @get_wall_time(ptr noundef nonnull %4) #4
  %67 = call double @diff_time_ms(ptr noundef nonnull %3, ptr noundef nonnull %4) #4
  %68 = call i32 (ptr, ...) @printf(ptr noundef nonnull dereferenceable(1) @.str.2, double noundef %67)
  %69 = load i64, ptr %6, align 8, !tbaa !5
  %.not11 = icmp eq i64 %69, 0
  br i1 %.not11, label %70, label %71

70:                                               ; preds = %64
  call void (...) @print_mm_status() #4
  br label %71

71:                                               ; preds = %70, %64
  call void @llvm.lifetime.end.p0(i64 136, ptr nonnull %5) #4
  call void @llvm.lifetime.end.p0(i64 16, ptr nonnull %4) #4
  call void @llvm.lifetime.end.p0(i64 16, ptr nonnull %3) #4
  ret i32 0
}

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

declare void @get_wall_time(ptr noundef) local_unnamed_addr #2

declare void @cli_parse_args(i32 noundef, ptr noundef, ptr noundef) local_unnamed_addr #2

declare void @print_molecule(ptr noundef) local_unnamed_addr #2

declare void @hf_single_point_energy(ptr noundef) local_unnamed_addr #2

declare void @dft_single_point_energy(ptr noundef) local_unnamed_addr #2

declare void @hf_single_point_forces(ptr noundef) local_unnamed_addr #2

declare void @dft_single_point_forces(ptr noundef) local_unnamed_addr #2

declare ptr @scf_initialize(ptr noundef, ptr noundef) local_unnamed_addr #2

declare void @hf_scf_config(ptr noundef) #2

declare void @scf_finalize(ptr noundef) local_unnamed_addr #2

declare ptr @md_initialize(ptr noundef, ptr noundef, i64 noundef, ptr noundef) local_unnamed_addr #2

declare void @hf_calc_forces_on_nuclei(ptr noundef, ptr noundef) #2

declare void @md_simulate(ptr noundef, ptr noundef) local_unnamed_addr #2

declare void @md_finalize(ptr noundef) local_unnamed_addr #2

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

declare void @dft_scf_config(ptr noundef) #2

declare void @dft_calc_forces_on_nuclei(ptr noundef, ptr noundef) #2

declare void @free_molecule(ptr noundef) local_unnamed_addr #2

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

declare double @diff_time_ms(ptr noundef, ptr noundef) local_unnamed_addr #2

declare void @print_mm_status(...) local_unnamed_addr #2

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 = { "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 = { nounwind }

!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, !7, i64 120}
!6 = !{!"cmd_line_args", !7, i64 0, !10, i64 8, !10, i64 16, !7, i64 24, !7, i64 32, !7, i64 40, !7, i64 48, !7, i64 56, !7, i64 64, !7, i64 72, !7, i64 80, !7, i64 88, !11, i64 96, !11, i64 104, !11, i64 112, !7, i64 120, !7, i64 128}
!7 = !{!"long", !8, i64 0}
!8 = !{!"omnipotent char", !9, i64 0}
!9 = !{!"Simple C/C++ TBAA"}
!10 = !{!"any pointer", !8, i64 0}
!11 = !{!"double", !8, i64 0}
!12 = !{!6, !10, i64 16}
!13 = !{!6, !7, i64 0}
!14 = !{!7, !7, i64 0}
!15 = !{!6, !7, i64 24}
!16 = !{!17, !7, i64 8}
!17 = !{!"scf_context", !10, i64 0, !7, i64 8, !7, i64 16, !7, i64 24, !10, i64 32, !10, i64 40, !10, i64 48, !10, i64 56, !10, i64 64, !10, i64 72, !10, i64 80, !10, i64 88, !10, i64 96, !10, i64 104, !10, i64 112, !10, i64 120, !10, i64 128, !10, i64 136, !10, i64 144, !10, i64 152, !10, i64 160, !10, i64 168, !10, i64 176, !10, i64 184, !11, i64 192, !7, i64 200, !11, i64 208, !11, i64 216, !11, i64 224, !7, i64 232, !11, i64 240, !11, i64 248, !7, i64 256, !11, i64 264, !7, i64 272, !7, i64 280, !10, i64 288, !10, i64 296, !10, i64 304, !7, i64 312, !7, i64 320, !7, i64 328, !10, i64 336, !10, i64 344, !10, i64 352, !10, i64 360, !10, i64 368, !10, i64 376, !10, i64 384, !10, i64 392, !11, i64 400, !10, i64 408, !10, i64 416, !10, i64 424, !10, i64 432, !7, i64 440}


; Effective O3 passes: EarlyCSEPass,GVNPass,GlobalOptPass,InferFunctionAttrsPass,InstCombinePass,PostOrderFunctionAttrsPass,SROAPass,SimplifyCFGPass