Task 38582089
| Name | HIF2A_A31_A16_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8143_0 |
| Workunit | 31546457 |
| Created | 12 Dec 2025, 20:49:43 UTC |
| Sent | 12 Dec 2025, 20:49:48 UTC |
| Report deadline | 17 Dec 2025, 20:49:48 UTC |
| Received | 13 Dec 2025, 11:03:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609638 |
| Run time | 4 hours 34 min 12 sec |
| CPU time | 4 hours 34 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,116.25 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 435.63 MB |
| Peak swap size | 1.87 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:26:30 (21864): wrapper (7.9.26016): starting
12:26:30 (21864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
12:26:32 (21864): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:26:32 (21864): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'E:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'E:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:02:20 (21864): C:/Windows/system32/cmd.exe exited; CPU time 16452.906250
19:02:20 (21864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 385460929 bytes.
Dumping objects ->
{3835195} normal block at 0x0000017482A26540, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x0000017482A26310, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x0000017482A262A0, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x0000017482A261C0, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x0000017482A25E40, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x000001748443BD50, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x0000017482A03540, 8 bytes long.
Data: < t > 00 00 C7 82 74 01 00 00
{3833944} normal block at 0x0000017482A03590, 8 bytes long.
Data: < 9 t > 00 EA 39 84 74 01 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x0000017482A01000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017482A01F40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{285} normal block at 0x0000017482A03720, 16 bytes long.
Data: <X) t > 58 29 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000174829FF380, 16 bytes long.
Data: <0) t > 30 29 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000174829FDB80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{282} normal block at 0x00000174829F4710, 16 bytes long.
Data: < ) t > 08 29 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000174829F4670, 16 bytes long.
Data: < ( t > E0 28 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000174829F44E0, 16 bytes long.
Data: < ( t > B8 28 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000174829F4490, 16 bytes long.
Data: < ( t > 90 28 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000174829FBB70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{277} normal block at 0x00000174829F43F0, 16 bytes long.
Data: < t > D8 1E A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000174829FD220, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{275} normal block at 0x00000174829F4350, 16 bytes long.
Data: < t > B0 1E A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000174829F4170, 16 bytes long.
Data: < t > 88 1E A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000174829F49E0, 16 bytes long.
Data: <` t > 60 1E A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000174829F4940, 16 bytes long.
Data: <8 t > 38 1E A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000174829F3E00, 16 bytes long.
Data: < t > 10 1E A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000174829F48A0, 16 bytes long.
Data: < t > E8 1D A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000174829FD940, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{267} normal block at 0x00000174829F4BC0, 16 bytes long.
Data: < t > C0 1D A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017482A01DC0, 320 bytes long.
Data: < K t @ t > C0 4B 9F 82 74 01 00 00 40 D9 9F 82 74 01 00 00
{265} normal block at 0x00000174829F4A30, 16 bytes long.
Data: <p( t > 70 28 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000174829F3EA0, 16 bytes long.
Data: <H( t > 48 28 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000174829FDA00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{262} normal block at 0x00000174829F3E50, 16 bytes long.
Data: < ( t > 20 28 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000174829FDB20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{260} normal block at 0x00000174829F4030, 16 bytes long.
Data: <h' t > 68 27 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000174829F4300, 16 bytes long.
Data: <@' t > 40 27 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000174829F4C10, 16 bytes long.
Data: < ' t > 18 27 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000174829F4990, 16 bytes long.
Data: < & t > F0 26 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000174829FF290, 16 bytes long.
Data: < & t > C8 26 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000174829FF010, 16 bytes long.
Data: < & t > A0 26 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000174829FEF70, 16 bytes long.
Data: < t > 00 BB 9F 82 74 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000174829FBB00, 40 bytes long.
Data: <p t P C t > 70 EF 9F 82 74 01 00 00 50 BD 43 84 74 01 00 00
{251} normal block at 0x00000174829FF1F0, 16 bytes long.
Data: < & t > 80 26 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000174829FF0B0, 16 bytes long.
Data: <X& t > 58 26 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x00000174829FD820, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{248} normal block at 0x00000174829FEFC0, 16 bytes long.
Data: <0& t > 30 26 A0 82 74 01 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x0000017482A02630, 992 bytes long.
Data: < t t > C0 EF 9F 82 74 01 00 00 20 D8 9F 82 74 01 00 00
{83} normal block at 0x00000174829FD760, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{82} normal block at 0x00000174829F3EF0, 16 bytes long.
Data: <0 t > 30 BD 9F 82 74 01 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x00000174829FBD30, 40 bytes long.
Data: < > t ` t > F0 3E 9F 82 74 01 00 00 60 D7 9F 82 74 01 00 00
{60} normal block at 0x00000174829F4260, 16 bytes long.
Data: < > 80 EA 17 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000174829F4B70, 16 bytes long.
Data: <@ > 40 E9 17 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000174829F4580, 16 bytes long.
Data: < W > F8 57 14 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000174829F3F90, 16 bytes long.
Data: < W > D8 57 14 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000174829F4D00, 16 bytes long.
Data: <P > 50 04 14 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000174829F42B0, 16 bytes long.
Data: <0 > 30 04 14 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000174829F4800, 16 bytes long.
Data: < > E0 02 14 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x00000174829F4A80, 16 bytes long.
Data: < > 10 04 14 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x00000174829F4CB0, 16 bytes long.
Data: <p > 70 04 14 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x00000174829F47B0, 16 bytes long.
Data: < > 18 C0 12 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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