Task 38581308
| Name | HIF2A_A03_A42_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND7896_0 |
| Workunit | 31545834 |
| Created | 12 Dec 2025, 10:44:03 UTC |
| Sent | 12 Dec 2025, 10:44:48 UTC |
| Report deadline | 17 Dec 2025, 10:44:48 UTC |
| Received | 12 Dec 2025, 15:29:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618813 |
| Run time | 3 hours 17 min 13 sec |
| CPU time | 3 hours 15 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 86,024.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 491.57 MB |
| Peak swap size | 12.80 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:47:19 (71712): wrapper (7.9.26016): starting
05:47:19 (71712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
05:47:20 (71712): Library/usr/bin/tar.exe exited; CPU time 0.031250
05:47:20 (71712): 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 'C:\ProgramData\BOINC\slots\0\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 'C:\ProgramData\BOINC\slots\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835337} normal block at 0x000001C4DA47DC90, 8 bytes long.
Data: < > 00 00 FC DB C4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834034} normal block at 0x000001C4DA4B5BF0, 1080 bytes long.
Data: < ; > F0 3B 01 00 CD CD CD CD 94 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001C4DA4791D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:30:27 (18088): wrapper (7.9.26016): starting
09:30:27 (18088): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1645} normal block at 0x000001A8F96AB610, 8 bytes long.
Data: < # > 00 00 23 FB A8 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x000001A8F96A7AA0, 1080 bytes long.
Data: << > 3C 9F 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
10:15:44 (65184): wrapper (7.9.26016): starting
10:15:44 (65184): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
10:29:08 (65184): C:/Windows/system32/cmd.exe exited; CPU time 773.578125
10:29:08 (65184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 2876 bytes.
Total allocations: 27856558 bytes.
Dumping objects ->
{1734} normal block at 0x00000210935CE790, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1723} normal block at 0x00000210935C52A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1712} normal block at 0x00000210935C5230, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1701} normal block at 0x00000210935C51C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1690} normal block at 0x00000210935C5770, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1659} normal block at 0x00000210935B55D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1648} normal block at 0x00000210935C9800, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1645} normal block at 0x00000210935CCB40, 8 bytes long.
Data: < U > 00 00 55 93 10 02 00 00
{991} normal block at 0x00000210935AEA30, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{343} normal block at 0x00000210935CC5A0, 8 bytes long.
Data: < \ > 90 CD 5C 93 10 02 00 00
{334} normal block at 0x00000210935ADC30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{333} normal block at 0x00000210935CCC30, 16 bytes long.
Data: < \ > A8 95 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{332} normal block at 0x00000210935CCBE0, 16 bytes long.
Data: < \ > 80 95 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{331} normal block at 0x00000210935C5C10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{330} normal block at 0x00000210935CCB90, 16 bytes long.
Data: <X \ > 58 95 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{329} normal block at 0x00000210935CC9B0, 16 bytes long.
Data: <0 \ > 30 95 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{328} normal block at 0x00000210935CC500, 16 bytes long.
Data: < \ > 08 95 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{327} normal block at 0x00000210935CC4B0, 16 bytes long.
Data: < \ > E0 94 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{326} normal block at 0x00000210935C5850, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{325} normal block at 0x00000210935CC820, 16 bytes long.
Data: < Z > C8 E9 5A 93 10 02 00 00 00 00 00 00 00 00 00 00
{324} normal block at 0x00000210935C6510, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{323} normal block at 0x00000210935CCCD0, 16 bytes long.
Data: < Z > A0 E9 5A 93 10 02 00 00 00 00 00 00 00 00 00 00
{321} normal block at 0x00000210935CC140, 16 bytes long.
Data: <x Z > 78 E9 5A 93 10 02 00 00 00 00 00 00 00 00 00 00
{320} normal block at 0x00000210935CC370, 16 bytes long.
Data: <P Z > 50 E9 5A 93 10 02 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x00000210935CC410, 16 bytes long.
Data: <( Z > 28 E9 5A 93 10 02 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x00000210935CBFB0, 16 bytes long.
Data: < Z > 00 E9 5A 93 10 02 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x00000210935CC730, 16 bytes long.
Data: < Z > D8 E8 5A 93 10 02 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x00000210935C5EB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{315} normal block at 0x00000210935CC320, 16 bytes long.
Data: < Z > B0 E8 5A 93 10 02 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x00000210935AE8B0, 320 bytes long.
Data: < \ ^\ > 20 C3 5C 93 10 02 00 00 B0 5E 5C 93 10 02 00 00
{313} normal block at 0x00000210935CBDD0, 16 bytes long.
Data: < \ > C0 94 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x00000210935CCC80, 16 bytes long.
Data: < \ > 98 94 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x00000210935C5E50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{310} normal block at 0x00000210935CC910, 16 bytes long.
Data: <p \ > 70 94 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x00000210935C67B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{308} normal block at 0x00000210935CC7D0, 16 bytes long.
Data: < \ > B8 93 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x00000210935CC230, 16 bytes long.
Data: < \ > 90 93 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x00000210935CC0A0, 16 bytes long.
Data: <h \ > 68 93 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x00000210935CC3C0, 16 bytes long.
Data: <@ \ > 40 93 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000210935CCAF0, 16 bytes long.
Data: < \ > 18 93 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000210935CC190, 16 bytes long.
Data: < \ > F0 92 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000210935CC050, 16 bytes long.
Data: < X\ > C0 58 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000210935C58C0, 40 bytes long.
Data: <P \ U[ > 50 C0 5C 93 10 02 00 00 D0 55 5B 93 10 02 00 00
{299} normal block at 0x00000210935CC780, 16 bytes long.
Data: < \ > D0 92 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000210935CBF10, 16 bytes long.
Data: < \ > A8 92 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000210935C64B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{296} normal block at 0x00000210935CBE70, 16 bytes long.
Data: < \ > 80 92 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000210935C9280, 992 bytes long.
Data: <p \ d\ > 70 BE 5C 93 10 02 00 00 B0 64 5C 93 10 02 00 00
{131} normal block at 0x00000210935C5BB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{130} normal block at 0x00000210935BE440, 16 bytes long.
Data: < W\ > 00 57 5C 93 10 02 00 00 00 00 00 00 00 00 00 00
{129} normal block at 0x00000210935C5700, 40 bytes long.
Data: <@ [ [\ > 40 E4 5B 93 10 02 00 00 B0 5B 5C 93 10 02 00 00
{108} normal block at 0x00000210935BE350, 16 bytes long.
Data: < W > 80 EA 57 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{107} normal block at 0x00000210935BE6C0, 16 bytes long.
Data: <@ W > 40 E9 57 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x00000210935BEE90, 16 bytes long.
Data: < WT > F8 57 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x00000210935BE260, 16 bytes long.
Data: < WT > D8 57 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x00000210935BE620, 16 bytes long.
Data: <P T > 50 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x00000210935BE210, 16 bytes long.
Data: <0 T > 30 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x00000210935BE080, 16 bytes long.
Data: < T > E0 02 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x00000210935BE3A0, 16 bytes long.
Data: < T > 10 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x00000210935BEB70, 16 bytes long.
Data: <p T > 70 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x00000210935BE170, 16 bytes long.
Data: < R > 18 C0 52 DF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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