Task 38689045
| Name | test_673-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND8883_0 |
| Workunit | 31630325 |
| Created | 28 Oct 2026, 17:53:04 UTC |
| Sent | 28 Oct 2026, 17:53:07 UTC |
| Report deadline | 2 Nov 2026, 17:53:07 UTC |
| Received | 28 Oct 2026, 19:32:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618582 |
| Run time | 32 min 56 sec |
| CPU time | 19 min 50 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 83,070.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 750.10 MB |
| Peak swap size | 13.16 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:30:02 (22952): wrapper (7.9.26016): starting
11:30:02 (22952): 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
11:30:10 (22952): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:30:10 (22952): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyyaml/
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\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\1\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) : {3835480} normal block at 0x000001ECB71FEB40, 8 bytes long.
Data: < > 00 00 1C B7 EC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001ECB8F55600, 1080 bytes long.
Data: < ] > E4 5D 00 00 CD CD CD CD F0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001ECB7200660, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:16:25 (12924): wrapper (7.9.26016): starting
12:16:25 (12924): 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\1\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
12:31:42 (12924): C:/Windows/system32/cmd.exe exited; CPU time 513.078125
12:31:42 (12924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 10991822 bytes.
Dumping objects ->
{1914} normal block at 0x000002902AC86C30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1903} normal block at 0x000002902AC868B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1892} normal block at 0x000002902AC86F40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1881} normal block at 0x000002902AC86D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1870} normal block at 0x000002902AC86E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1839} normal block at 0x000002902AC6E2A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1828} normal block at 0x000002902AC6D190, 155 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) : {1825} normal block at 0x000002902AC875C0, 8 bytes long.
Data: < * > 00 00 C0 2A 90 02 00 00
{1044} normal block at 0x000002902AC6B4F0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x000002902AC87ED0, 8 bytes long.
Data: < * > E0 85 C8 2A 90 02 00 00
{297} normal block at 0x000002902AC6C330, 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 0x000002902AC88100, 16 bytes long.
Data: < * > E8 84 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002902AC87570, 16 bytes long.
Data: < * > C0 84 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002902AC815C0, 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 0x000002902AC88010, 16 bytes long.
Data: < * > 98 84 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002902AC88060, 16 bytes long.
Data: <p * > 70 84 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002902AC872A0, 16 bytes long.
Data: <H * > 48 84 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002902AC87BB0, 16 bytes long.
Data: < * > 20 84 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002902AC86ED0, 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 0x000002902AC877A0, 16 bytes long.
Data: < * > D8 F7 C7 2A 90 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002902AC81140, 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 0x000002902AC874D0, 16 bytes long.
Data: < * > B0 F7 C7 2A 90 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002902AC87700, 16 bytes long.
Data: < * > 88 F7 C7 2A 90 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002902AC87980, 16 bytes long.
Data: <` * > 60 F7 C7 2A 90 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002902AC87390, 16 bytes long.
Data: <8 * > 38 F7 C7 2A 90 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002902AC873E0, 16 bytes long.
Data: < * > 10 F7 C7 2A 90 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002902AC87660, 16 bytes long.
Data: < * > E8 F6 C7 2A 90 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002902AC80D80, 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 0x000002902AC87480, 16 bytes long.
Data: < * > C0 F6 C7 2A 90 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002902AC7F6C0, 320 bytes long.
Data: < t * * > 80 74 C8 2A 90 02 00 00 80 0D C8 2A 90 02 00 00
{276} normal block at 0x000002902AC876B0, 16 bytes long.
Data: < * > 00 84 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002902AC87C00, 16 bytes long.
Data: < * > D8 83 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002902AC80F60, 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 0x000002902AC87430, 16 bytes long.
Data: < * > B0 83 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002902AC81020, 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 0x000002902AC87520, 16 bytes long.
Data: < * > F8 82 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002902AC87D40, 16 bytes long.
Data: < * > D0 82 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002902AC87930, 16 bytes long.
Data: < * > A8 82 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002902AC87E80, 16 bytes long.
Data: < * > 80 82 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002902AC87FC0, 16 bytes long.
Data: <X * > 58 82 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002902AC87250, 16 bytes long.
Data: <0 * > 30 82 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002902AC879D0, 16 bytes long.
Data: <@h * > 40 68 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002902AC86840, 40 bytes long.
Data: < y * * > D0 79 C8 2A 90 02 00 00 A0 E2 C6 2A 90 02 00 00
{262} normal block at 0x000002902AC87CF0, 16 bytes long.
Data: < * > 10 82 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002902AC87200, 16 bytes long.
Data: < * > E8 81 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002902AC80F00, 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 0x000002902AC87F70, 16 bytes long.
Data: < * > C0 81 C8 2A 90 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002902AC881C0, 992 bytes long.
Data: <p * * > 70 7F C8 2A 90 02 00 00 00 0F C8 2A 90 02 00 00
{94} normal block at 0x000002902AC81380, 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 0x000002902AC7FA70, 16 bytes long.
Data: <0 * > 30 E2 C6 2A 90 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002902AC6E230, 40 bytes long.
Data: <p * * > 70 FA C7 2A 90 02 00 00 80 13 C8 2A 90 02 00 00
{71} normal block at 0x000002902AC80470, 16 bytes long.
Data: < 9 > 80 EA 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002902AC803D0, 16 bytes long.
Data: <@ 9 > 40 E9 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002902AC80420, 16 bytes long.
Data: < W6 > F8 57 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002902AC804C0, 16 bytes long.
Data: < W6 > D8 57 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002902AC80790, 16 bytes long.
Data: <P 6 > 50 04 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002902AC802E0, 16 bytes long.
Data: <0 6 > 30 04 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002902AC806F0, 16 bytes long.
Data: < 6 > E0 02 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002902AC80150, 16 bytes long.
Data: < 6 > 10 04 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002902AC7FA20, 16 bytes long.
Data: <p 6 > 70 04 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002902AC80380, 16 bytes long.
Data: < 4 > 18 C0 34 95 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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