Task 38619022
| Name | HIF2A_2_A18_A22_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND9123_0 |
| Workunit | 31570431 |
| Created | 18 Apr 2026, 17:57:28 UTC |
| Sent | 18 Apr 2026, 17:57:33 UTC |
| Report deadline | 23 Apr 2026, 17:57:33 UTC |
| Received | 18 Apr 2026, 22:48:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618813 |
| Run time | 3 hours 3 min 53 sec |
| CPU time | 3 hours 3 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 86,024.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 455.64 MB |
| Peak swap size | 12.79 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:31:40 (49556): wrapper (7.9.26016): starting
14:31:40 (49556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
14:31:41 (49556): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:31:41 (49556): 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 0x000002B5C6B6CEA0, 8 bytes long.
Data: < > 00 00 B1 C6 B5 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834034} normal block at 0x000002B5C6C4EA70, 1080 bytes long.
Data: <d h > 64 C7 00 00 CD CD CD CD 68 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000002B5C6B5DB10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:23:58 (27196): wrapper (7.9.26016): starting
15:23:58 (27196): 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 0x0000013AB6EFB990, 8 bytes long.
Data: < : > 00 00 E9 B6 3A 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x0000013AB6EFC040, 1080 bytes long.
Data: < > D0 93 00 00 CD CD CD CD 88 01 00 00 00 00 00 00
Object dump complete.
15:39:07 (67592): wrapper (7.9.26016): starting
15:39:07 (67592): 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 0x000001F032EAA390, 8 bytes long.
Data: < 2 > 00 00 E1 32 F0 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x000001F032EAB130, 1080 bytes long.
Data: <$ > 24 0F 01 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
15:48:32 (61528): wrapper (7.9.26016): starting
15:48:32 (61528): 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
18:48:31 (61528): C:/Windows/system32/cmd.exe exited; CPU time 11033.062500
18:48:31 (61528): 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: 0 bytes.
Total allocations: 324970870 bytes.
Dumping objects ->
{1734} normal block at 0x000001647009EB60, 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 0x0000016470095500, 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 0x0000016470095420, 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 0x00000164700953B0, 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 0x0000016470095340, 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 0x0000016470083E50, 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 0x000001647007EA60, 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 0x000001647009C5A0, 8 bytes long.
Data: < pd > 00 00 03 70 64 01 00 00
{991} normal block at 0x0000016470099840, 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 0x000001647009C780, 8 bytes long.
Data: < pd > 90 CD 09 70 64 01 00 00
{334} normal block at 0x000001647007E320, 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 0x000001647009BDD0, 16 bytes long.
Data: < pd > 88 95 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{332} normal block at 0x000001647009C410, 16 bytes long.
Data: <` pd > 60 95 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{331} normal block at 0x0000016470096650, 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 0x000001647009C690, 16 bytes long.
Data: <8 pd > 38 95 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{329} normal block at 0x000001647009CBE0, 16 bytes long.
Data: < pd > 10 95 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{328} normal block at 0x000001647009C370, 16 bytes long.
Data: < pd > E8 94 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{327} normal block at 0x000001647009C0F0, 16 bytes long.
Data: < pd > C0 94 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{326} normal block at 0x0000016470095260, 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 0x000001647009BFB0, 16 bytes long.
Data: < pd > F8 E9 07 70 64 01 00 00 00 00 00 00 00 00 00 00
{324} normal block at 0x0000016470095C90, 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 0x000001647009CC80, 16 bytes long.
Data: < pd > D0 E9 07 70 64 01 00 00 00 00 00 00 00 00 00 00
{321} normal block at 0x000001647009CB40, 16 bytes long.
Data: < pd > A8 E9 07 70 64 01 00 00 00 00 00 00 00 00 00 00
{320} normal block at 0x000001647009CAA0, 16 bytes long.
Data: < pd > 80 E9 07 70 64 01 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x000001647009CA50, 16 bytes long.
Data: <X pd > 58 E9 07 70 64 01 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x000001647009CA00, 16 bytes long.
Data: <0 pd > 30 E9 07 70 64 01 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x000001647009BF60, 16 bytes long.
Data: < pd > 08 E9 07 70 64 01 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x0000016470096050, 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 0x000001647009C9B0, 16 bytes long.
Data: < pd > E0 E8 07 70 64 01 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x000001647007E8E0, 320 bytes long.
Data: < pd P` pd > B0 C9 09 70 64 01 00 00 50 60 09 70 64 01 00 00
{313} normal block at 0x000001647009BF10, 16 bytes long.
Data: < pd > A0 94 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001647009CD20, 16 bytes long.
Data: <x pd > 78 94 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x0000016470096890, 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 0x000001647009CB90, 16 bytes long.
Data: <P pd > 50 94 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000016470096770, 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 0x000001647009C550, 16 bytes long.
Data: < pd > 98 93 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001647009C960, 16 bytes long.
Data: <p pd > 70 93 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001647009C3C0, 16 bytes long.
Data: <H pd > 48 93 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001647009CAF0, 16 bytes long.
Data: < pd > 20 93 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001647009BEC0, 16 bytes long.
Data: < pd > F8 92 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001647009C910, 16 bytes long.
Data: < pd > D0 92 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001647009C870, 16 bytes long.
Data: < W pd > A0 57 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000164700957A0, 40 bytes long.
Data: <p pd P> pd > 70 C8 09 70 64 01 00 00 50 3E 08 70 64 01 00 00
{299} normal block at 0x000001647009C280, 16 bytes long.
Data: < pd > B0 92 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001647009C640, 16 bytes long.
Data: < pd > 88 92 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000016470096470, 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 0x000001647009C8C0, 16 bytes long.
Data: <` pd > 60 92 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000016470099260, 992 bytes long.
Data: < pd pd pd > C0 C8 09 70 64 01 00 00 70 64 09 70 64 01 00 00
{131} normal block at 0x0000016470096230, 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 0x000001647008EDB0, 16 bytes long.
Data: < X pd > 80 58 09 70 64 01 00 00 00 00 00 00 00 00 00 00
{129} normal block at 0x0000016470095880, 40 bytes long.
Data: < pd 0b pd > B0 ED 08 70 64 01 00 00 30 62 09 70 64 01 00 00
{108} normal block at 0x000001647008E900, 16 bytes long.
Data: < Ov > 80 EA 4F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{107} normal block at 0x000001647008DFF0, 16 bytes long.
Data: <@ Ov > 40 E9 4F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001647008ECC0, 16 bytes long.
Data: < WLv > F8 57 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x000001647008E1D0, 16 bytes long.
Data: < WLv > D8 57 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001647008EF40, 16 bytes long.
Data: <P Lv > 50 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001647008EC20, 16 bytes long.
Data: <0 Lv > 30 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000001647008EBD0, 16 bytes long.
Data: < Lv > E0 02 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001647008E310, 16 bytes long.
Data: < Lv > 10 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x000001647008E9A0, 16 bytes long.
Data: <p Lv > 70 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001647008E4A0, 16 bytes long.
Data: < Jv > 18 C0 4A 76 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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