Task 38699077
| Name | test_824-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND3280_1 |
| Workunit | 31639520 |
| Created | 3 Nov 2026, 13:11:32 UTC |
| Sent | 3 Nov 2026, 13:11:35 UTC |
| Report deadline | 8 Nov 2026, 13:11:35 UTC |
| Received | 3 Nov 2026, 16:14:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652185 |
| Run time | 1 hours 8 min 30 sec |
| CPU time | 1 hours 6 min 14 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 44,749.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 730.68 MB |
| Peak swap size | 6.97 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:58:49 (30584): wrapper (7.9.26016): starting
14:58:49 (30584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
14:58:50 (30584): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:58:50 (30584): 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) : {3835142} normal block at 0x0000025E0DDADB50, 8 bytes long.
Data: < ^ > 00 00 D1 0D 5E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000025E0F9D3D10, 1080 bytes long.
Data: < > D4 18 00 00 CD CD CD CD 04 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025E0DDB1910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:07:18 (24176): wrapper (7.9.26016): starting
17:07:18 (24176): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:14:07 (24176): C:/Windows/system32/cmd.exe exited; CPU time 372.093750
17:14:07 (24176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 6506638 bytes.
Dumping objects ->
{1575} normal block at 0x0000024931563880, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x0000024931563C70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x0000024931563C00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x00000249315637A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x0000024931563A40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x000002493154F5F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x000002493154C3F0, 141 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) : {1486} normal block at 0x0000024931565A90, 8 bytes long.
Data: < O1I > 00 00 4F 31 49 02 00 00
{889} normal block at 0x000002493154D5B0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x0000024931565CC0, 8 bytes long.
Data: < jV1I > 00 6A 56 31 49 02 00 00
{298} normal block at 0x0000024931556DF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000024931566490, 16 bytes long.
Data: < XV1I > F8 58 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000024931566530, 16 bytes long.
Data: < XV1I > D0 58 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002493155F750, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000249315663F0, 16 bytes long.
Data: < XV1I > A8 58 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000249315662B0, 16 bytes long.
Data: < XV1I > 80 58 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000249315665D0, 16 bytes long.
Data: <XXV1I > 58 58 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024931565A40, 16 bytes long.
Data: <0XV1I > 30 58 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024931563DC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000024931566170, 16 bytes long.
Data: < TV1I > B8 54 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002493155F330, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000024931565EF0, 16 bytes long.
Data: < TV1I > 90 54 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000249315667B0, 16 bytes long.
Data: <hTV1I > 68 54 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024931565C70, 16 bytes long.
Data: <@TV1I > 40 54 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000249315663A0, 16 bytes long.
Data: < TV1I > 18 54 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024931565B80, 16 bytes long.
Data: < SV1I > F0 53 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000249315660D0, 16 bytes long.
Data: < SV1I > C8 53 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002493155F150, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000024931566440, 16 bytes long.
Data: < SV1I > A0 53 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000249315653A0, 320 bytes long.
Data: <@dV1I P U1I > 40 64 56 31 49 02 00 00 50 F1 55 31 49 02 00 00
{277} normal block at 0x0000024931565AE0, 16 bytes long.
Data: < XV1I > 10 58 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000249315666C0, 16 bytes long.
Data: < WV1I > E8 57 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002493155F930, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000024931565C20, 16 bytes long.
Data: < WV1I > C0 57 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002493155F4B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000024931566760, 16 bytes long.
Data: < WV1I > 08 57 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024931566670, 16 bytes long.
Data: < VV1I > E0 56 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024931566710, 16 bytes long.
Data: < VV1I > B8 56 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024931565D10, 16 bytes long.
Data: < VV1I > 90 56 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024931566080, 16 bytes long.
Data: <hVV1I > 68 56 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002493155E160, 16 bytes long.
Data: <@VV1I > 40 56 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002493155E110, 16 bytes long.
Data: < :V1I > B0 3A 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024931563AB0, 40 bytes long.
Data: < U1I T1I > 10 E1 55 31 49 02 00 00 F0 F5 54 31 49 02 00 00
{263} normal block at 0x000002493155DFD0, 16 bytes long.
Data: < VV1I > 20 56 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002493155D490, 16 bytes long.
Data: < UV1I > F8 55 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002493155EE50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002493155DE90, 16 bytes long.
Data: < UV1I > D0 55 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000249315655D0, 992 bytes long.
Data: < U1I P U1I > 90 DE 55 31 49 02 00 00 50 EE 55 31 49 02 00 00
{95} normal block at 0x000002493155F7B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002493155D5D0, 16 bytes long.
Data: <0>V1I > 30 3E 56 31 49 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000024931563E30, 40 bytes long.
Data: < U1I U1I > D0 D5 55 31 49 02 00 00 B0 F7 55 31 49 02 00 00
{72} normal block at 0x000002493155D8A0, 16 bytes long.
Data: < > 80 EA 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002493155DEE0, 16 bytes long.
Data: <@ > 40 E9 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002493155D850, 16 bytes long.
Data: < W > F8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002493155D440, 16 bytes long.
Data: < W > D8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002493155DAD0, 16 bytes long.
Data: <P > 50 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002493155D4E0, 16 bytes long.
Data: <0 > 30 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002493155D940, 16 bytes long.
Data: < > E0 02 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002493155DF30, 16 bytes long.
Data: < > 10 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002493155D7B0, 16 bytes long.
Data: <p > 70 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002493155D580, 16 bytes long.
Data: < } > 18 C0 7D 9C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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