Task 38680965
| Name | test_698-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND2961_0 |
| Workunit | 31622660 |
| Created | 27 Oct 2026, 2:09:54 UTC |
| Sent | 27 Oct 2026, 2:09:58 UTC |
| Report deadline | 1 Nov 2026, 2:09:58 UTC |
| Received | 27 Oct 2026, 17:52:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561610 |
| Run time | 39 min 57 sec |
| CPU time | 38 min 7 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,156.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 687.72 MB |
| Peak swap size | 5.22 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:51:45 (214200): wrapper (7.9.26016): starting
06:51:45 (214200): 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
06:51:46 (214200): Library/usr/bin/tar.exe exited; CPU time 0.046875
06:51:46 (214200): 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\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) : {3835124} normal block at 0x000001E4F02CDE30, 8 bytes long.
Data: < e > 00 00 65 F0 E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001E4F1FF5980, 1080 bytes long.
Data: <` > 60 01 05 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001E4F02D1FA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:46:19 (309024): wrapper (7.9.26016): starting
13:46:19 (309024): 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
13:52:06 (309024): C:/Windows/system32/cmd.exe exited; CPU time 316.390625
13:52:06 (309024): 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: 6832478 bytes.
Dumping objects ->
{1555} normal block at 0x000001E75D3F5CD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x000001E75D3F56B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x000001E75D3F5C60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x000001E75D3F5B10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x000001E75D3F5B80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x000001E75D3DBBC0, 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) : {1467} normal block at 0x000001E75D3F7040, 8 bytes long.
Data: < ] > 00 00 8E 5D E7 01 00 00
{308} normal block at 0x000001E75D3F7270, 8 bytes long.
Data: < ?] > E0 82 3F 5D E7 01 00 00
{299} normal block at 0x000001E75D3E7920, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001E75D3F7680, 16 bytes long.
Data: < ?] > E8 81 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E75D3F7E50, 16 bytes long.
Data: < ?] > C0 81 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E75D3F0960, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001E75D3F73B0, 16 bytes long.
Data: < ?] > 98 81 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E75D3F7CC0, 16 bytes long.
Data: <p ?] > 70 81 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E75D3F7C70, 16 bytes long.
Data: <H ?] > 48 81 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E75D3F6FF0, 16 bytes long.
Data: < ?] > 20 81 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E75D3F5DB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001E75D3F77C0, 16 bytes long.
Data: <X =] > 58 BB 3D 5D E7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E75D3F0DE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001E75D3F7C20, 16 bytes long.
Data: <0 =] > 30 BB 3D 5D E7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E75D3F7630, 16 bytes long.
Data: < =] > 08 BB 3D 5D E7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E75D3F7B30, 16 bytes long.
Data: < =] > E0 BA 3D 5D E7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E75D3F7180, 16 bytes long.
Data: < =] > B8 BA 3D 5D E7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E75D3F6FA0, 16 bytes long.
Data: < =] > 90 BA 3D 5D E7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E75D3F7860, 16 bytes long.
Data: <h =] > 68 BA 3D 5D E7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E75D3F0A80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001E75D3F79F0, 16 bytes long.
Data: <@ =] > 40 BA 3D 5D E7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E75D3DBA40, 320 bytes long.
Data: < y?] ?] > F0 79 3F 5D E7 01 00 00 80 0A 3F 5D E7 01 00 00
{278} normal block at 0x000001E75D3F79A0, 16 bytes long.
Data: < ?] > 00 81 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E75D3F7BD0, 16 bytes long.
Data: < ?] > D8 80 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E75D3F1380, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001E75D3F7E00, 16 bytes long.
Data: < ?] > B0 80 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E75D3F09C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001E75D3F7130, 16 bytes long.
Data: < ?] > F8 7F 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E75D3F7900, 16 bytes long.
Data: < ?] > D0 7F 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E75D3F7090, 16 bytes long.
Data: < ?] > A8 7F 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E75D3F7A40, 16 bytes long.
Data: < ?] > 80 7F 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E75D3F7220, 16 bytes long.
Data: <X ?] > 58 7F 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E75D3F7AE0, 16 bytes long.
Data: <0 ?] > 30 7F 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E75D3F71D0, 16 bytes long.
Data: < [?] > F0 5B 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E75D3F5BF0, 40 bytes long.
Data: < q?] =] > D0 71 3F 5D E7 01 00 00 C0 BB 3D 5D E7 01 00 00
{264} normal block at 0x000001E75D3F75E0, 16 bytes long.
Data: < ?] > 10 7F 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E75D3F7A90, 16 bytes long.
Data: < ~?] > E8 7E 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E75D3F0780, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001E75D3F78B0, 16 bytes long.
Data: < ~?] > C0 7E 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E75D3F7EC0, 992 bytes long.
Data: < x?] ?] > B0 78 3F 5D E7 01 00 00 80 07 3F 5D E7 01 00 00
{96} normal block at 0x000001E75D3F0C60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001E75D3EEF70, 16 bytes long.
Data: <@]?] > 40 5D 3F 5D E7 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001E75D3F5D40, 40 bytes long.
Data: <p >] ` ?] > 70 EF 3E 5D E7 01 00 00 60 0C 3F 5D E7 01 00 00
{73} normal block at 0x000001E75D3EF010, 16 bytes long.
Data: < > 80 EA A8 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E75D3EF510, 16 bytes long.
Data: <@ > 40 E9 A8 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E75D3EEF20, 16 bytes long.
Data: < W > F8 57 A5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E75D3EF470, 16 bytes long.
Data: < W > D8 57 A5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E75D3EF560, 16 bytes long.
Data: <P > 50 04 A5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E75D3EF290, 16 bytes long.
Data: <0 > 30 04 A5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E75D3EEC50, 16 bytes long.
Data: < > E0 02 A5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E75D3EF240, 16 bytes long.
Data: < > 10 04 A5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E75D3EF420, 16 bytes long.
Data: <p > 70 04 A5 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E75D3EEFC0, 16 bytes long.
Data: < > 18 C0 A3 E0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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