Task 38659986
| Name | test_1829-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND2082_0 |
| Workunit | 31603518 |
| Created | 24 Oct 2026, 13:42:29 UTC |
| Sent | 24 Oct 2026, 16:58:29 UTC |
| Report deadline | 29 Oct 2026, 16:58:29 UTC |
| Received | 25 Oct 2026, 23:43:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641545 |
| Run time | 22 min 42 sec |
| CPU time | 22 min 42 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 30,562.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 691.49 MB |
| Peak swap size | 5.42 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:59:54 (31932): wrapper (7.9.26016): starting
17:59:54 (31932): 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
17:59:55 (31932): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:59:55 (31932): 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 'E:\bonic2\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 'E:\bonic2\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) : {3835324} normal block at 0x000001482F92B5E0, 8 bytes long.
Data: < /H > 00 00 DB 2F 48 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833986} normal block at 0x000001483153E900, 1080 bytes long.
Data: < > 04 B3 00 00 CD CD CD CD 04 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001482F9316A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:05:52 (2252): wrapper (7.9.26016): starting
18:05:52 (2252): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\bonic2\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
22:03:21 (2252): C:/Windows/system32/cmd.exe exited; CPU time 1362.718750
22:03:21 (2252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 294857875 bytes.
Dumping objects ->
{1744} normal block at 0x0000026AB2370A40, 48 bytes long.
Data: <PATH=E:\bonic2\s> 50 41 54 48 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
{1733} normal block at 0x0000026AB236DAE0, 32 bytes long.
Data: <HOME=E:\bonic2\s> 48 4F 4D 45 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
{1722} normal block at 0x0000026AB236E1A0, 32 bytes long.
Data: <TMP=E:\bonic2\sl> 54 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 6C
{1711} normal block at 0x0000026AB236D3C0, 32 bytes long.
Data: <TEMP=E:\bonic2\s> 54 45 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
{1700} normal block at 0x0000026AB236D420, 32 bytes long.
Data: <TMPDIR=E:\bonic2> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 6E 69 63 32
{1669} normal block at 0x0000026AB2370880, 48 bytes long.
Data: <PATH=E:\bonic2\s> 50 41 54 48 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73
..\api\boinc_api.cpp(309) : {1656} normal block at 0x0000026AB23757D0, 8 bytes long.
Data: < j > 00 00 7F B2 6A 02 00 00
{319} normal block at 0x0000026AB2374CE0, 8 bytes long.
Data: < a7 j > 00 61 37 B2 6A 02 00 00
{310} normal block at 0x0000026AB2360E20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{309} normal block at 0x0000026AB2374E70, 16 bytes long.
Data: < `7 j > 08 60 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000026AB2375000, 16 bytes long.
Data: < _7 j > E0 5F 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000026AB236DFC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{306} normal block at 0x0000026AB23754B0, 16 bytes long.
Data: < _7 j > B8 5F 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000026AB2374D80, 16 bytes long.
Data: < _7 j > 90 5F 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000026AB2374FB0, 16 bytes long.
Data: <h_7 j > 68 5F 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000026AB2374C90, 16 bytes long.
Data: <@_7 j > 40 5F 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000026AB2370D50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{301} normal block at 0x0000026AB23756E0, 16 bytes long.
Data: < G7 j > B8 47 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000026AB236DBA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{299} normal block at 0x0000026AB2375780, 16 bytes long.
Data: < G7 j > 90 47 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026AB2375230, 16 bytes long.
Data: <hG7 j > 68 47 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026AB2375410, 16 bytes long.
Data: <@G7 j > 40 47 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026AB2375320, 16 bytes long.
Data: < G7 j > 18 47 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026AB2374B00, 16 bytes long.
Data: < F7 j > F0 46 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026AB2375730, 16 bytes long.
Data: < F7 j > C8 46 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026AB236DC60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{291} normal block at 0x0000026AB2374A60, 16 bytes long.
Data: < F7 j > A0 46 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026AB23746A0, 320 bytes long.
Data: <`J7 j ` 6 j > 60 4A 37 B2 6A 02 00 00 60 DC 36 B2 6A 02 00 00
{289} normal block at 0x0000026AB2374E20, 16 bytes long.
Data: < _7 j > 20 5F 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026AB2375690, 16 bytes long.
Data: < ^7 j > F8 5E 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026AB236E0E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{286} normal block at 0x0000026AB2374C40, 16 bytes long.
Data: < ^7 j > D0 5E 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026AB236DF00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{284} normal block at 0x0000026AB23752D0, 16 bytes long.
Data: < ^7 j > 18 5E 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026AB2375550, 16 bytes long.
Data: < ]7 j > F0 5D 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026AB2374D30, 16 bytes long.
Data: < ]7 j > C8 5D 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026AB2375280, 16 bytes long.
Data: < ]7 j > A0 5D 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026AB23749C0, 16 bytes long.
Data: <x]7 j > 78 5D 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026AB2374BF0, 16 bytes long.
Data: <P]7 j > 50 5D 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026AB2374BA0, 16 bytes long.
Data: < 7 j > 10 08 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026AB2370810, 40 bytes long.
Data: < K7 j 7 j > A0 4B 37 B2 6A 02 00 00 80 08 37 B2 6A 02 00 00
{275} normal block at 0x0000026AB2375500, 16 bytes long.
Data: <0]7 j > 30 5D 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026AB2374F60, 16 bytes long.
Data: < ]7 j > 08 5D 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026AB236DD20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{272} normal block at 0x0000026AB2375640, 16 bytes long.
Data: < \7 j > E0 5C 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026AB2375CE0, 992 bytes long.
Data: <@V7 j 6 j > 40 56 37 B2 6A 02 00 00 20 DD 36 B2 6A 02 00 00
{107} normal block at 0x0000026AB236D720, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{106} normal block at 0x0000026AB236BD00, 16 bytes long.
Data: < 7 j > E0 0C 37 B2 6A 02 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x0000026AB2370CE0, 40 bytes long.
Data: < 6 j 6 j > 00 BD 36 B2 6A 02 00 00 20 D7 36 B2 6A 02 00 00
{84} normal block at 0x0000026AB236B940, 16 bytes long.
Data: < Z > 80 EA B8 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000026AB236BC10, 16 bytes long.
Data: <@ Z > 40 E9 B8 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000026AB236BF80, 16 bytes long.
Data: < W Z > F8 57 B5 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000026AB236C660, 16 bytes long.
Data: < W Z > D8 57 B5 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000026AB236B800, 16 bytes long.
Data: <P Z > 50 04 B5 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000026AB236BA80, 16 bytes long.
Data: <0 Z > 30 04 B5 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000026AB236C200, 16 bytes long.
Data: < Z > E0 02 B5 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000026AB236BA30, 16 bytes long.
Data: < Z > 10 04 B5 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000026AB236BAD0, 16 bytes long.
Data: <p Z > 70 04 B5 5A F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000026AB236BEE0, 16 bytes long.
Data: < Z > 18 C0 B3 5A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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