Task 38670290
| Name | test_41-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND4048_0 |
| Workunit | 31612546 |
| Created | 25 Oct 2026, 17:04:22 UTC |
| Sent | 25 Oct 2026, 17:04:28 UTC |
| Report deadline | 30 Oct 2026, 17:04:28 UTC |
| Received | 1 Nov 2026, 11:01:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654914 |
| Run time | 36 min 37 sec |
| CPU time | 33 min 41 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 13,386.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 683.22 MB |
| Peak swap size | 6.85 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:34:59 (13932): wrapper (7.9.26016): starting
19:34:59 (13932): 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
19:35:00 (13932): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:35:00 (13932): 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) : {3835101} normal block at 0x000002681B0CEF60, 8 bytes long.
Data: < k h > 00 00 6B 1B 68 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002681B1AE920, 1080 bytes long.
Data: <D& > 44 26 00 00 CD CD CD CD 8C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002681B0D0530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:35:58 (15696): wrapper (7.9.26016): starting
11:35:58 (15696): 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
12:00:26 (15696): C:/Windows/system32/cmd.exe exited; CPU time 1369.484375
12:00:26 (15696): 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: 20750054 bytes.
Dumping objects ->
{1528} normal block at 0x000001A9E6854680, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1517} normal block at 0x000001A9E6854760, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x000001A9E68546F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1495} normal block at 0x000001A9E6854610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1484} normal block at 0x000001A9E6854220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1453} normal block at 0x000001A9E683E320, 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) : {1440} normal block at 0x000001A9E6855530, 8 bytes long.
Data: < > 00 00 D0 E6 A9 01 00 00
{300} normal block at 0x000001A9E6855AD0, 8 bytes long.
Data: <0a > 30 61 85 E6 A9 01 00 00
{291} normal block at 0x000001A9E683EF90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001A9E6855EE0, 16 bytes long.
Data: <(P > 28 50 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A9E6855FD0, 16 bytes long.
Data: < P > 00 50 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A9E684FAB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001A9E6855800, 16 bytes long.
Data: < O > D8 4F 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A9E6855F30, 16 bytes long.
Data: < O > B0 4F 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A9E68554E0, 16 bytes long.
Data: < O > 88 4F 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A9E6855E90, 16 bytes long.
Data: <`O > 60 4F 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A9E68541B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001A9E6855210, 16 bytes long.
Data: <( > 28 B4 83 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A9E684F7B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001A9E6855D50, 16 bytes long.
Data: < > 00 B4 83 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A9E68556C0, 16 bytes long.
Data: < > D8 B3 83 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A9E6855DA0, 16 bytes long.
Data: < > B0 B3 83 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A9E6855D00, 16 bytes long.
Data: < > 88 B3 83 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A9E6855440, 16 bytes long.
Data: <` > 60 B3 83 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A9E6855620, 16 bytes long.
Data: <8 > 38 B3 83 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A9E684F750, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001A9E6855CB0, 16 bytes long.
Data: < > 10 B3 83 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A9E683B310, 320 bytes long.
Data: < \ P > B0 5C 85 E6 A9 01 00 00 50 F7 84 E6 A9 01 00 00
{270} normal block at 0x000001A9E6855670, 16 bytes long.
Data: <@O > 40 4F 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A9E6855C10, 16 bytes long.
Data: < O > 18 4F 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A9E684FA50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001A9E6855760, 16 bytes long.
Data: < N > F0 4E 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A9E684EF70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001A9E6855490, 16 bytes long.
Data: <8N > 38 4E 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A9E6855F80, 16 bytes long.
Data: < N > 10 4E 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A9E68553A0, 16 bytes long.
Data: < M > E8 4D 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A9E68555D0, 16 bytes long.
Data: < M > C0 4D 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A9E68553F0, 16 bytes long.
Data: < M > 98 4D 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A9E684E2D0, 16 bytes long.
Data: <pM > 70 4D 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A9E684DFB0, 16 bytes long.
Data: < E > A0 45 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A9E68545A0, 40 bytes long.
Data: < > B0 DF 84 E6 A9 01 00 00 20 E3 83 E6 A9 01 00 00
{256} normal block at 0x000001A9E684DF60, 16 bytes long.
Data: <PM > 50 4D 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A9E684EB40, 16 bytes long.
Data: <(M > 28 4D 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001A9E684FC90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001A9E684ECD0, 16 bytes long.
Data: < M > 00 4D 85 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001A9E6854D00, 992 bytes long.
Data: < > D0 EC 84 E6 A9 01 00 00 90 FC 84 E6 A9 01 00 00
{88} normal block at 0x000001A9E684F990, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001A9E684E8C0, 16 bytes long.
Data: < > B0 E2 83 E6 A9 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001A9E683E2B0, 40 bytes long.
Data: < > C0 E8 84 E6 A9 01 00 00 90 F9 84 E6 A9 01 00 00
{65} normal block at 0x000001A9E684E870, 16 bytes long.
Data: < k} > 80 EA 6B 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A9E684E6E0, 16 bytes long.
Data: <@ k} > 40 E9 6B 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A9E684E500, 16 bytes long.
Data: < Wh} > F8 57 68 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A9E684E820, 16 bytes long.
Data: < Wh} > D8 57 68 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A9E684E640, 16 bytes long.
Data: <P h} > 50 04 68 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A9E684E780, 16 bytes long.
Data: <0 h} > 30 04 68 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A9E684E5F0, 16 bytes long.
Data: < h} > E0 02 68 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A9E684E0A0, 16 bytes long.
Data: < h} > 10 04 68 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A9E684EB90, 16 bytes long.
Data: <p h} > 70 04 68 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001A9E684E690, 16 bytes long.
Data: < f} > 18 C0 66 7D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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