Task 38614537
| Name | HIF2A_2_A26_A11_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND5523_0 |
| Workunit | 31566900 |
| Created | 17 Apr 2026, 13:39:42 UTC |
| Sent | 17 Apr 2026, 13:47:52 UTC |
| Report deadline | 22 Apr 2026, 13:47:52 UTC |
| Received | 17 Apr 2026, 18:47:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 3 hours 6 min 35 sec |
| CPU time | 2 hours 57 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 453.91 MB |
| Peak swap size | 9.50 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:58:12 (65076): wrapper (7.9.26016): starting
15:58:12 (65076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
15:58:13 (65076): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:58:13 (65076): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835138} normal block at 0x0000018AB9E9D340, 8 bytes long.
Data: < > 00 00 E0 B9 8A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x0000018ABBA1EB70, 1080 bytes long.
Data: <, | > 2C E1 00 00 CD CD CD CD 7C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x0000018AB9E98A50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:06:35 (62728): wrapper (7.9.26016): starting
17:06:35 (62728): 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) : {1471} normal block at 0x000001D932378590, 8 bytes long.
Data: < /2 > 00 00 2F 32 D9 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001D932378C50, 1080 bytes long.
Data: <H T > 48 E8 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
17:22:22 (51032): wrapper (7.9.26016): starting
17:22:22 (51032): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001651BB39CD0, 8 bytes long.
Data: < e > 00 00 0D 1C 65 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001651BB3A930, 1080 bytes long.
Data: <Dj L > 44 6A 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
17:40:19 (56672): wrapper (7.9.26016): starting
17:40:19 (56672): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:46:54 (56672): C:/Windows/system32/cmd.exe exited; CPU time 10651.062500
20:46:54 (56672): 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: 294391544 bytes.
Dumping objects ->
{1559} normal block at 0x0000024FD6E764C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x0000024FD6E76450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x0000024FD6E75FF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1526} normal block at 0x0000024FD6E765A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x0000024FD6E76530, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1484} normal block at 0x0000024FD6E607F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1471} normal block at 0x0000024FD6E78310, 8 bytes long.
Data: < O > 00 00 DF D6 4F 02 00 00
{318} normal block at 0x0000024FD6E77EB0, 8 bytes long.
Data: < O > E0 8D E7 D6 4F 02 00 00
{309} normal block at 0x0000024FD6E691E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x0000024FD6E781D0, 16 bytes long.
Data: < O > E8 8C E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000024FD6E77E10, 16 bytes long.
Data: < O > C0 8C E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000024FD6E74E10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x0000024FD6E78270, 16 bytes long.
Data: < O > 98 8C E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000024FD6E78540, 16 bytes long.
Data: <p O > 70 8C E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000024FD6E78720, 16 bytes long.
Data: <H O > 48 8C E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000024FD6E78090, 16 bytes long.
Data: < O > 20 8C E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000024FD6E763E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x0000024FD6E78680, 16 bytes long.
Data: < O > D8 FD E5 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000024FD6E74DB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x0000024FD6E77D70, 16 bytes long.
Data: < O > B0 FD E5 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000024FD6E77AF0, 16 bytes long.
Data: < O > 88 FD E5 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024FD6E785E0, 16 bytes long.
Data: <` O > 60 FD E5 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024FD6E78950, 16 bytes long.
Data: <8 O > 38 FD E5 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024FD6E78180, 16 bytes long.
Data: < O > 10 FD E5 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024FD6E77E60, 16 bytes long.
Data: < O > E8 FC E5 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024FD6E74870, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x0000024FD6E78900, 16 bytes long.
Data: < O > C0 FC E5 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024FD6E5FCC0, 320 bytes long.
Data: < O pH O > 00 89 E7 D6 4F 02 00 00 70 48 E7 D6 4F 02 00 00
{288} normal block at 0x0000024FD6E77A50, 16 bytes long.
Data: < O > 00 8C E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024FD6E78040, 16 bytes long.
Data: < O > D8 8B E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024FD6E74D50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x0000024FD6E77CD0, 16 bytes long.
Data: < O > B0 8B E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024FD6E75590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x0000024FD6E78630, 16 bytes long.
Data: < O > F8 8A E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024FD6E77FF0, 16 bytes long.
Data: < O > D0 8A E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024FD6E77DC0, 16 bytes long.
Data: < O > A8 8A E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024FD6E77BE0, 16 bytes long.
Data: < O > 80 8A E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024FD6E77F50, 16 bytes long.
Data: <X O > 58 8A E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024FD6E77B90, 16 bytes long.
Data: <0 O > 30 8A E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024FD6E77C80, 16 bytes long.
Data: <pc O > 70 63 E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024FD6E76370, 40 bytes long.
Data: < | O O > 80 7C E7 D6 4F 02 00 00 F0 07 E6 D6 4F 02 00 00
{274} normal block at 0x0000024FD6E77F00, 16 bytes long.
Data: < O > 10 8A E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024FD6E784F0, 16 bytes long.
Data: < O > E8 89 E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024FD6E74A50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x0000024FD6E77D20, 16 bytes long.
Data: < O > C0 89 E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024FD6E789C0, 992 bytes long.
Data: < } O PJ O > 20 7D E7 D6 4F 02 00 00 50 4A E7 D6 4F 02 00 00
{106} normal block at 0x0000024FD6E74CF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x0000024FD6E6CB90, 16 bytes long.
Data: <@a O > 40 61 E7 D6 4F 02 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x0000024FD6E76140, 40 bytes long.
Data: < O L O > 90 CB E6 D6 4F 02 00 00 F0 4C E7 D6 4F 02 00 00
{83} normal block at 0x0000024FD6E6D220, 16 bytes long.
Data: < i > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000024FD6E6D400, 16 bytes long.
Data: <@ i > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000024FD6E6CD70, 16 bytes long.
Data: < W i > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000024FD6E6CFF0, 16 bytes long.
Data: < W i > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000024FD6E6D360, 16 bytes long.
Data: <P i > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000024FD6E6C9B0, 16 bytes long.
Data: <0 i > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000024FD6E6C960, 16 bytes long.
Data: < i > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000024FD6E6D630, 16 bytes long.
Data: < i > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000024FD6E6C7D0, 16 bytes long.
Data: <p i > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000024FD6E6D2C0, 16 bytes long.
Data: < i > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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