Task 38656292
| Name | test_162-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0776_0 |
| Workunit | 31600027 |
| Created | 24 Oct 2026, 10:30:12 UTC |
| Sent | 24 Oct 2026, 10:30:36 UTC |
| Report deadline | 29 Oct 2026, 10:30:36 UTC |
| Received | 25 Oct 2026, 3:06:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628119 |
| Run time | 29 min 51 sec |
| CPU time | 26 min 52 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 22,068.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 747.57 MB |
| Peak swap size | 12.94 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:32:25 (66420): wrapper (7.9.26016): starting
05:32:25 (66420): 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
05:32:30 (66420): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:32:30 (66420): 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\25\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\25\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) : {3835400} normal block at 0x0000020FFC2E1BF0, 8 bytes long.
Data: < ( > 00 00 28 FC 0F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000020FFE059500, 1080 bytes long.
Data: < + D > A0 2B 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020FFC2DCF10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:00:02 (47460): wrapper (7.9.26016): starting
22:00:02 (47460): 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\25\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
22:02:33 (47460): C:/Windows/system32/cmd.exe exited; CPU time 117.375000
22:02:33 (47460): 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: 4447549 bytes.
Dumping objects ->
{1830} normal block at 0x0000021D3C847560, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1819} normal block at 0x0000021D3C8473A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1808} normal block at 0x0000021D3C847720, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1797} normal block at 0x0000021D3C8474F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1786} normal block at 0x0000021D3C847090, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1755} normal block at 0x0000021D3C841360, 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) : {1742} normal block at 0x0000021D3C8479E0, 8 bytes long.
Data: < < > 00 00 80 3C 1D 02 00 00
{309} normal block at 0x0000021D3C848570, 8 bytes long.
Data: <` < > 60 88 84 3C 1D 02 00 00
{300} normal block at 0x0000021D3C82CD00, 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 0x0000021D3C848110, 16 bytes long.
Data: <h < > 68 12 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021D3C848390, 16 bytes long.
Data: <@ < > 40 12 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000021D3C841560, 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 0x0000021D3C847B70, 16 bytes long.
Data: < < > 18 12 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021D3C847B20, 16 bytes long.
Data: < < > F0 11 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021D3C848340, 16 bytes long.
Data: < < > C8 11 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021D3C848520, 16 bytes long.
Data: < < > A0 11 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021D3C8471E0, 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 0x0000021D3C847940, 16 bytes long.
Data: < < > 88 FD 82 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021D3C841440, 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 0x0000021D3C848070, 16 bytes long.
Data: <` < > 60 FD 82 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021D3C847CB0, 16 bytes long.
Data: <8 < > 38 FD 82 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021D3C8480C0, 16 bytes long.
Data: < < > 10 FD 82 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021D3C8478F0, 16 bytes long.
Data: < < > E8 FC 82 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021D3C847F30, 16 bytes long.
Data: < < > C0 FC 82 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021D3C848750, 16 bytes long.
Data: < < > 98 FC 82 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021D3C841E60, 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 0x0000021D3C847DF0, 16 bytes long.
Data: <p < > 70 FC 82 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021D3C82FC70, 320 bytes long.
Data: < } < ` < > F0 7D 84 3C 1D 02 00 00 60 1E 84 3C 1D 02 00 00
{279} normal block at 0x0000021D3C8478A0, 16 bytes long.
Data: < < > 80 11 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021D3C8482F0, 16 bytes long.
Data: <X < > 58 11 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021D3C8421C0, 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 0x0000021D3C847AD0, 16 bytes long.
Data: <0 < > 30 11 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021D3C841C20, 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 0x0000021D3C8481B0, 16 bytes long.
Data: <x < > 78 10 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021D3C847990, 16 bytes long.
Data: <P < > 50 10 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021D3C8482A0, 16 bytes long.
Data: <( < > 28 10 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021D3C847A80, 16 bytes long.
Data: < < > 00 10 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021D3C847A30, 16 bytes long.
Data: < < > D8 0F 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021D3C848160, 16 bytes long.
Data: < < > B0 0F 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021D3C8485C0, 16 bytes long.
Data: < q < > 00 71 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021D3C847100, 40 bytes long.
Data: < < ` < > C0 85 84 3C 1D 02 00 00 60 13 84 3C 1D 02 00 00
{265} normal block at 0x0000021D3C848250, 16 bytes long.
Data: < < > 90 0F 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021D3C848480, 16 bytes long.
Data: <h < > 68 0F 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021D3C841BC0, 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 0x0000021D3C8487F0, 16 bytes long.
Data: <@ < > 40 0F 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021D3C840F40, 992 bytes long.
Data: < < < > F0 87 84 3C 1D 02 00 00 C0 1B 84 3C 1D 02 00 00
{97} normal block at 0x0000021D3C841D40, 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 0x0000021D3C83FD60, 16 bytes long.
Data: <0s < > 30 73 84 3C 1D 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000021D3C847330, 40 bytes long.
Data: <` < @ < > 60 FD 83 3C 1D 02 00 00 40 1D 84 3C 1D 02 00 00
{74} normal block at 0x0000021D3C83F6D0, 16 bytes long.
Data: < O > 80 EA C5 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000021D3C83FD10, 16 bytes long.
Data: <@ O > 40 E9 C5 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021D3C83F220, 16 bytes long.
Data: < W O > F8 57 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021D3C83F4A0, 16 bytes long.
Data: < W O > D8 57 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021D3C83FE50, 16 bytes long.
Data: <P O > 50 04 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021D3C83F5E0, 16 bytes long.
Data: <0 O > 30 04 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021D3C83F1D0, 16 bytes long.
Data: < O > E0 02 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021D3C83F9A0, 16 bytes long.
Data: < O > 10 04 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021D3C83F3B0, 16 bytes long.
Data: <p O > 70 04 C2 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021D3C83F810, 16 bytes long.
Data: < O > 18 C0 C0 4F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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