Task 38659332
| Name | test_1390-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND2632_0 |
| Workunit | 31602882 |
| Created | 24 Oct 2026, 13:23:12 UTC |
| Sent | 24 Oct 2026, 15:13:47 UTC |
| Report deadline | 29 Oct 2026, 15:13:47 UTC |
| Received | 24 Oct 2026, 16:15:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652623 |
| Run time | 19 min 5 sec |
| CPU time | 18 min 17 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 36,130.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 750.36 MB |
| Peak swap size | 12.99 GB |
| Peak disk usage | 3.60 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:35:38 (31112): wrapper (7.9.26016): starting
11:35:38 (31112): 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
11:35:39 (31112): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:35:39 (31112): 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\16\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\16\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) : {3835351} normal block at 0x000001B7233C0460, 8 bytes long.
Data: < # > 00 00 A9 23 B7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001B7251F7E20, 1080 bytes long.
Data: <P > 50 8D 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B7233C2050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:12:09 (30592): wrapper (7.9.26016): starting
12:12:09 (30592): 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\16\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
12:14:52 (30592): C:/Windows/system32/cmd.exe exited; CPU time 130.578125
12:14:52 (30592): 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: 3943731 bytes.
Dumping objects ->
{1781} normal block at 0x000001DD340657B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1770} normal block at 0x000001DD340654A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1759} normal block at 0x000001DD34065430, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1748} normal block at 0x000001DD340653C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1737} normal block at 0x000001DD340656D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1706} normal block at 0x000001DD340597D0, 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) : {1693} normal block at 0x000001DD34066D00, 8 bytes long.
Data: < S4 > 00 00 53 34 DD 01 00 00
{309} normal block at 0x000001DD34065F90, 8 bytes long.
Data: < r 4 > D0 72 06 34 DD 01 00 00
{300} normal block at 0x000001DD340567E0, 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 0x000001DD34065F40, 16 bytes long.
Data: < q 4 > D8 71 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001DD34066E40, 16 bytes long.
Data: < q 4 > B0 71 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DD3405DB80, 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 0x000001DD34066DF0, 16 bytes long.
Data: < q 4 > 88 71 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DD340664E0, 16 bytes long.
Data: <`q 4 > 60 71 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DD34066210, 16 bytes long.
Data: <8q 4 > 38 71 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DD340669E0, 16 bytes long.
Data: < q 4 > 10 71 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DD340655F0, 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 0x000001DD34066C60, 16 bytes long.
Data: < 4 > B8 F6 05 34 DD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DD3405E3C0, 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 0x000001DD34066080, 16 bytes long.
Data: < 4 > 90 F6 05 34 DD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DD340663F0, 16 bytes long.
Data: <h 4 > 68 F6 05 34 DD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DD34066440, 16 bytes long.
Data: <@ 4 > 40 F6 05 34 DD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DD34066170, 16 bytes long.
Data: < 4 > 18 F6 05 34 DD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DD34066BC0, 16 bytes long.
Data: < 4 > F0 F5 05 34 DD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DD34066120, 16 bytes long.
Data: < 4 > C8 F5 05 34 DD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DD3405E0C0, 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 0x000001DD34066260, 16 bytes long.
Data: < 4 > A0 F5 05 34 DD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DD3405F5A0, 320 bytes long.
Data: <`b 4 4 > 60 62 06 34 DD 01 00 00 C0 E0 05 34 DD 01 00 00
{279} normal block at 0x000001DD34066490, 16 bytes long.
Data: < p 4 > F0 70 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DD34066A30, 16 bytes long.
Data: < p 4 > C8 70 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DD3405E1E0, 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 0x000001DD34066DA0, 16 bytes long.
Data: < p 4 > A0 70 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DD3405E420, 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 0x000001DD340660D0, 16 bytes long.
Data: < o 4 > E8 6F 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DD34065EF0, 16 bytes long.
Data: < o 4 > C0 6F 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DD34066620, 16 bytes long.
Data: < o 4 > 98 6F 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DD34066D50, 16 bytes long.
Data: <po 4 > 70 6F 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DD34066990, 16 bytes long.
Data: <Ho 4 > 48 6F 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DD340663A0, 16 bytes long.
Data: < o 4 > 20 6F 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DD340668F0, 16 bytes long.
Data: < R 4 > E0 52 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DD340652E0, 40 bytes long.
Data: < h 4 4 > F0 68 06 34 DD 01 00 00 D0 97 05 34 DD 01 00 00
{265} normal block at 0x000001DD34065FE0, 16 bytes long.
Data: < o 4 > 00 6F 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DD34066940, 16 bytes long.
Data: < n 4 > D8 6E 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DD3405E180, 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 0x000001DD340666C0, 16 bytes long.
Data: < n 4 > B0 6E 06 34 DD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DD34066EB0, 992 bytes long.
Data: < f 4 4 > C0 66 06 34 DD 01 00 00 80 E1 05 34 DD 01 00 00
{97} normal block at 0x000001DD3405E300, 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 0x000001DD340600F0, 16 bytes long.
Data: <@ 4 > 40 CD 04 34 DD 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001DD3404CD40, 40 bytes long.
Data: < 4 4 > F0 00 06 34 DD 01 00 00 00 E3 05 34 DD 01 00 00
{74} normal block at 0x000001DD34060780, 16 bytes long.
Data: < )C > 80 EA 29 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001DD340609B0, 16 bytes long.
Data: <@ )C > 40 E9 29 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DD340601E0, 16 bytes long.
Data: < W&C > F8 57 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DD340606E0, 16 bytes long.
Data: < W&C > D8 57 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DD340600A0, 16 bytes long.
Data: <P &C > 50 04 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DD340607D0, 16 bytes long.
Data: <0 &C > 30 04 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DD34060410, 16 bytes long.
Data: < &C > E0 02 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DD34060000, 16 bytes long.
Data: < &C > 10 04 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DD34060870, 16 bytes long.
Data: <p &C > 70 04 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DD34060960, 16 bytes long.
Data: < $C > 18 C0 24 43 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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