Task 38697810
| Name | test_515-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND2744_0 |
| Workunit | 31638362 |
| Created | 1 Nov 2026, 21:52:02 UTC |
| Sent | 1 Nov 2026, 21:52:06 UTC |
| Report deadline | 6 Nov 2026, 21:52:06 UTC |
| Received | 2 Nov 2026, 16:40:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621706 |
| Run time | 32 min 1 sec |
| CPU time | 26 min 8 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 22,721.06 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 721.33 MB |
| Peak swap size | 9.90 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:53:32 (40320): wrapper (7.9.26016): starting
16:53:32 (40320): 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
16:53:33 (40320): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:53:33 (40320): 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) : {3835299} normal block at 0x000001D3BB85F4B0, 8 bytes long.
Data: < ~ > 00 00 7E BB D3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001D3BD544F40, 1080 bytes long.
Data: <P > 50 08 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D3BB8615F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:56:31 (14696): wrapper (7.9.26016): starting
17:56:31 (14696): 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) : {1644} normal block at 0x0000025A231F6240, 8 bytes long.
Data: < #Z > 00 00 19 23 5A 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000025A231F5090, 1080 bytes long.
Data: < : P > D8 3A 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
11:24:09 (22448): wrapper (7.9.26016): starting
11:24:09 (22448): 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) : {1644} normal block at 0x00000210DF9362E0, 8 bytes long.
Data: < > 00 00 E9 DF 10 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000210DF935090, 1080 bytes long.
Data: <d D > 64 A7 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
11:27:21 (29568): wrapper (7.9.26016): starting
11:27:21 (29568): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:40:32 (29568): C:/Windows/system32/cmd.exe exited; CPU time 634.343750
11:40:32 (29568): 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: 17216808 bytes.
Dumping objects ->
{1732} normal block at 0x000001E50E213A30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1721} normal block at 0x000001E50E213F00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1710} normal block at 0x000001E50E2139C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1699} normal block at 0x000001E50E213870, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1688} normal block at 0x000001E50E213E20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1657} normal block at 0x000001E50E209360, 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) : {1644} normal block at 0x000001E50E216600, 8 bytes long.
Data: < > 00 00 1D 0E E5 01 00 00
{306} normal block at 0x000001E50E216560, 8 bytes long.
Data: < P! > 90 50 21 0E E5 01 00 00
{297} normal block at 0x000001E50E206D00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001E50E216510, 16 bytes long.
Data: < Y! > C8 59 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E50E2164C0, 16 bytes long.
Data: < Y! > A0 59 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E50E20DA70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001E50E215B10, 16 bytes long.
Data: <xY! > 78 59 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E50E215C50, 16 bytes long.
Data: <PY! > 50 59 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E50E2163D0, 16 bytes long.
Data: <(Y! > 28 59 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E50E216470, 16 bytes long.
Data: < Y! > 00 59 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E50E213DB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001E50E2162E0, 16 bytes long.
Data: <8 > 38 F5 1F 0E E5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E50E20D530, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001E50E216240, 16 bytes long.
Data: < > 10 F5 1F 0E E5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E50E2165B0, 16 bytes long.
Data: < > E8 F4 1F 0E E5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E50E216790, 16 bytes long.
Data: < > C0 F4 1F 0E E5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E50E216420, 16 bytes long.
Data: < > 98 F4 1F 0E E5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E50E215DE0, 16 bytes long.
Data: <p > 70 F4 1F 0E E5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E50E216920, 16 bytes long.
Data: <H > 48 F4 1F 0E E5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E50E20E190, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001E50E215D90, 16 bytes long.
Data: < > 20 F4 1F 0E E5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E50E1FF420, 320 bytes long.
Data: < ]! > 90 5D 21 0E E5 01 00 00 90 E1 20 0E E5 01 00 00
{276} normal block at 0x000001E50E216150, 16 bytes long.
Data: < X! > E0 58 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E50E216330, 16 bytes long.
Data: < X! > B8 58 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E50E20E1F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001E50E215E80, 16 bytes long.
Data: < X! > 90 58 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E50E20D470, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001E50E216380, 16 bytes long.
Data: < W! > D8 57 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E50E216290, 16 bytes long.
Data: < W! > B0 57 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E50E216060, 16 bytes long.
Data: < W! > 88 57 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E50E216010, 16 bytes long.
Data: <`W! > 60 57 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E50E215C00, 16 bytes long.
Data: <8W! > 38 57 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E50E20FAF0, 16 bytes long.
Data: < W! > 10 57 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E50E20FAA0, 16 bytes long.
Data: <@=! > 40 3D 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E50E213D40, 40 bytes long.
Data: < ` > A0 FA 20 0E E5 01 00 00 60 93 20 0E E5 01 00 00
{262} normal block at 0x000001E50E20F000, 16 bytes long.
Data: < V! > F0 56 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E50E20F730, 16 bytes long.
Data: < V! > C8 56 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E50E20DD70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001E50E20F690, 16 bytes long.
Data: < V! > A0 56 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E50E2156A0, 992 bytes long.
Data: < p > 90 F6 20 0E E5 01 00 00 70 DD 20 0E E5 01 00 00
{94} normal block at 0x000001E50E20D650, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001E50E20F550, 16 bytes long.
Data: < >! > 90 3E 21 0E E5 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001E50E213E90, 40 bytes long.
Data: <P P > 50 F5 20 0E E5 01 00 00 50 D6 20 0E E5 01 00 00
{71} normal block at 0x000001E50E20F0A0, 16 bytes long.
Data: < \ > 80 EA 84 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E50E20F050, 16 bytes long.
Data: <@ \ > 40 E9 84 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E50E20F460, 16 bytes long.
Data: < W \ > F8 57 81 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E50E20F820, 16 bytes long.
Data: < W \ > D8 57 81 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E50E20F6E0, 16 bytes long.
Data: <P \ > 50 04 81 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E50E20ECE0, 16 bytes long.
Data: <0 \ > 30 04 81 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E50E20F5A0, 16 bytes long.
Data: < \ > E0 02 81 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E50E20F3C0, 16 bytes long.
Data: < \ > 10 04 81 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E50E20ED30, 16 bytes long.
Data: <p \ > 70 04 81 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E50E20F910, 16 bytes long.
Data: < \ > 18 C0 7F 5C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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