Task 38687573
| Name | test_330-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND7725_0 |
| Workunit | 31628958 |
| Created | 28 Oct 2026, 8:33:40 UTC |
| Sent | 28 Oct 2026, 8:33:42 UTC |
| Report deadline | 2 Nov 2026, 8:33:42 UTC |
| Received | 28 Oct 2026, 10:05:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 607579 |
| Run time | 28 min 11 sec |
| CPU time | 25 min 55 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 21,377.06 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 726.49 MB |
| Peak swap size | 9.93 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:34:43 (38020): wrapper (7.9.26016): starting
09:34:43 (38020): 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
09:34:44 (38020): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:34:44 (38020): 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) : {3835481} normal block at 0x00000212530FF4E0, 8 bytes long.
Data: < fS > 00 00 66 53 12 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000212531DE5E0, 1080 bytes long.
Data: < X > C8 58 00 00 CD CD CD CD 04 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021253101410, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:53:25 (2524): wrapper (7.9.26016): starting
10:53:25 (2524): 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
11:05:22 (2524): C:/Windows/system32/cmd.exe exited; CPU time 663.703125
11:05:22 (2524): 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: 16620978 bytes.
Dumping objects ->
{1911} normal block at 0x000002170D334E10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1900} normal block at 0x000002170D334FD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1889} normal block at 0x000002170D334A90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1878} normal block at 0x000002170D335190, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1867} normal block at 0x000002170D3350B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1836} normal block at 0x000002170D329460, 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) : {1823} normal block at 0x000002170D335920, 8 bytes long.
Data: < > 00 00 8F 0D 17 02 00 00
{309} normal block at 0x000002170D3363C0, 8 bytes long.
Data: < l3 > B0 6C 33 0D 17 02 00 00
{300} normal block at 0x000002170D326E00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002170D336690, 16 bytes long.
Data: < k3 > B8 6B 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002170D336280, 16 bytes long.
Data: < k3 > 90 6B 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002170D32D7B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002170D3366E0, 16 bytes long.
Data: <hk3 > 68 6B 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002170D335C90, 16 bytes long.
Data: <@k3 > 40 6B 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002170D3360A0, 16 bytes long.
Data: < k3 > 18 6B 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002170D335BA0, 16 bytes long.
Data: < j3 > F0 6A 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002170D335120, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002170D335E70, 16 bytes long.
Data: <X 1 > 58 F6 31 0D 17 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002170D32DE70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002170D335F60, 16 bytes long.
Data: <0 1 > 30 F6 31 0D 17 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002170D336550, 16 bytes long.
Data: < 1 > 08 F6 31 0D 17 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002170D336460, 16 bytes long.
Data: < 1 > E0 F5 31 0D 17 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002170D335E20, 16 bytes long.
Data: < 1 > B8 F5 31 0D 17 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002170D3361E0, 16 bytes long.
Data: < 1 > 90 F5 31 0D 17 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002170D335B00, 16 bytes long.
Data: <h 1 > 68 F5 31 0D 17 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002170D32D690, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002170D336640, 16 bytes long.
Data: <@ 1 > 40 F5 31 0D 17 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002170D31F540, 320 bytes long.
Data: <@f3 2 > 40 66 33 0D 17 02 00 00 90 D6 32 0D 17 02 00 00
{279} normal block at 0x000002170D336230, 16 bytes long.
Data: < j3 > D0 6A 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002170D335EC0, 16 bytes long.
Data: < j3 > A8 6A 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002170D32D990, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002170D336320, 16 bytes long.
Data: < j3 > 80 6A 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002170D32DBD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002170D335A60, 16 bytes long.
Data: < i3 > C8 69 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002170D335A10, 16 bytes long.
Data: < i3 > A0 69 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002170D336000, 16 bytes long.
Data: <xi3 > 78 69 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002170D335AB0, 16 bytes long.
Data: <Pi3 > 50 69 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002170D3359C0, 16 bytes long.
Data: <(i3 > 28 69 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002170D335BF0, 16 bytes long.
Data: < i3 > 00 69 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002170D336050, 16 bytes long.
Data: < K3 > E0 4B 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002170D334BE0, 40 bytes long.
Data: <P`3 ` 2 > 50 60 33 0D 17 02 00 00 60 94 32 0D 17 02 00 00
{265} normal block at 0x000002170D3365A0, 16 bytes long.
Data: < h3 > E0 68 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002170D335B50, 16 bytes long.
Data: < h3 > B8 68 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002170D32DC30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002170D336190, 16 bytes long.
Data: < h3 > 90 68 33 0D 17 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002170D336890, 992 bytes long.
Data: < a3 0 2 > 90 61 33 0D 17 02 00 00 30 DC 32 0D 17 02 00 00
{97} normal block at 0x000002170D32DB10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002170D32F7B0, 16 bytes long.
Data: < 2 > 90 EE 32 0D 17 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002170D32EE90, 40 bytes long.
Data: < 2 2 > B0 F7 32 0D 17 02 00 00 10 DB 32 0D 17 02 00 00
{74} normal block at 0x000002170D32F0D0, 16 bytes long.
Data: < zQ > 80 EA 7A 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002170D32FEE0, 16 bytes long.
Data: <@ zQ > 40 E9 7A 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002170D32F490, 16 bytes long.
Data: < WwQ > F8 57 77 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002170D32FE40, 16 bytes long.
Data: < WwQ > D8 57 77 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002170D32FE90, 16 bytes long.
Data: <P wQ > 50 04 77 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002170D32F850, 16 bytes long.
Data: <0 wQ > 30 04 77 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002170D32FA80, 16 bytes long.
Data: < wQ > E0 02 77 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002170D32FDF0, 16 bytes long.
Data: < wQ > 10 04 77 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002170D32F300, 16 bytes long.
Data: <p wQ > 70 04 77 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002170D32F620, 16 bytes long.
Data: < uQ > 18 C0 75 51 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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