Task 38684874
| Name | test_68-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND9667_0 |
| Workunit | 31626374 |
| Created | 27 Oct 2026, 18:21:37 UTC |
| Sent | 27 Oct 2026, 18:21:40 UTC |
| Report deadline | 1 Nov 2026, 18:21:40 UTC |
| Received | 27 Oct 2026, 19:03:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640448 |
| Run time | 25 min 4 sec |
| CPU time | 23 min 36 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 22,590.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 771.70 MB |
| Peak swap size | 12.96 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:29:20 (11600): wrapper (7.9.26016): starting
19:29:20 (11600): 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
19:29:21 (11600): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:29:21 (11600): 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) : {3835330} normal block at 0x000002CB889CEE00, 8 bytes long.
Data: < > 00 00 E7 88 CB 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002CB8A7A2D60, 1080 bytes long.
Data: < T 8 > B4 54 00 00 CD CD CD CD 38 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002CB889D0510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:49:37 (10248): wrapper (7.9.26016): starting
19:49:37 (10248): 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
20:02:54 (10248): C:/Windows/system32/cmd.exe exited; CPU time 776.625000
20:02:54 (10248): 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: 11970068 bytes.
Dumping objects ->
{1765} normal block at 0x000002014CDB7040, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1754} normal block at 0x000002014CD9E610, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1743} normal block at 0x000002014CD9D430, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1732} normal block at 0x000002014CD9D3C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1721} normal block at 0x000002014CD9C760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1690} normal block at 0x000002014CD9DD90, 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) : {1677} normal block at 0x000002014CDB5280, 8 bytes long.
Data: < DM > 00 00 44 4D 01 02 00 00
{304} normal block at 0x000002014CDB57D0, 8 bytes long.
Data: < C L > 10 43 DB 4C 01 02 00 00
{295} normal block at 0x000002014CDA6670, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002014CDB5370, 16 bytes long.
Data: <X` L > 58 60 DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002014CDB55A0, 16 bytes long.
Data: <0` L > 30 60 DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002014CDAF930, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002014CDB4F60, 16 bytes long.
Data: < ` L > 08 60 DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002014CDB4E70, 16 bytes long.
Data: < _ L > E0 5F DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002014CDB5460, 16 bytes long.
Data: < _ L > B8 5F DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002014CDB5780, 16 bytes long.
Data: < _ L > 90 5F DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002014CD9EFE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002014CDB4B00, 16 bytes long.
Data: <x L > 78 EF D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002014CDB00B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002014CDB4E20, 16 bytes long.
Data: <P L > 50 EF D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002014CDB5730, 16 bytes long.
Data: <( L > 28 EF D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002014CDB4970, 16 bytes long.
Data: < L > 00 EF D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002014CDB51E0, 16 bytes long.
Data: < L > D8 EE D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002014CDB4CE0, 16 bytes long.
Data: < L > B0 EE D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002014CDB50A0, 16 bytes long.
Data: < L > 88 EE D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002014CDAFE70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002014CDB58C0, 16 bytes long.
Data: <` L > 60 EE D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002014CD9EE60, 320 bytes long.
Data: < X L p L > C0 58 DB 4C 01 02 00 00 70 FE DA 4C 01 02 00 00
{274} normal block at 0x000002014CDB4DD0, 16 bytes long.
Data: <p_ L > 70 5F DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002014CDB4F10, 16 bytes long.
Data: <H_ L > 48 5F DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002014CDB0110, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002014CDB55F0, 16 bytes long.
Data: < _ L > 20 5F DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002014CDB0470, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002014CDB5870, 16 bytes long.
Data: <h^ L > 68 5E DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002014CDB4C90, 16 bytes long.
Data: <@^ L > 40 5E DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002014CDB5820, 16 bytes long.
Data: < ^ L > 18 5E DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002014CDB4AB0, 16 bytes long.
Data: < ] L > F0 5D DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002014CDB4C40, 16 bytes long.
Data: < ] L > C8 5D DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002014CDB49C0, 16 bytes long.
Data: < ] L > A0 5D DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002014CDB4BF0, 16 bytes long.
Data: < L > D0 C7 D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002014CD9C7D0, 40 bytes long.
Data: < K L L > F0 4B DB 4C 01 02 00 00 90 DD D9 4C 01 02 00 00
{260} normal block at 0x000002014CDB4A10, 16 bytes long.
Data: < ] L > 80 5D DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002014CDB5550, 16 bytes long.
Data: <X] L > 58 5D DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002014CDB0650, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002014CDB4EC0, 16 bytes long.
Data: <0] L > 30 5D DB 4C 01 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002014CDB5D30, 992 bytes long.
Data: < N L P L > C0 4E DB 4C 01 02 00 00 50 06 DB 4C 01 02 00 00
{92} normal block at 0x000002014CDB0050, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002014CDAED00, 16 bytes long.
Data: < L > 20 DD D9 4C 01 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002014CD9DD20, 40 bytes long.
Data: < L P L > 00 ED DA 4C 01 02 00 00 50 00 DB 4C 01 02 00 00
{69} normal block at 0x000002014CDAEF80, 16 bytes long.
Data: < G& > 80 EA 47 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002014CDAECB0, 16 bytes long.
Data: <@ G& > 40 E9 47 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002014CDAEE40, 16 bytes long.
Data: < WD& > F8 57 44 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002014CDAE990, 16 bytes long.
Data: < WD& > D8 57 44 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002014CDAF6B0, 16 bytes long.
Data: <P D& > 50 04 44 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002014CDAF5C0, 16 bytes long.
Data: <0 D& > 30 04 44 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002014CDAF4D0, 16 bytes long.
Data: < D& > E0 02 44 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002014CDAE850, 16 bytes long.
Data: < D& > 10 04 44 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002014CDAF660, 16 bytes long.
Data: <p D& > 70 04 44 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002014CDAE9E0, 16 bytes long.
Data: < B& > 18 C0 42 26 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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