Task 38669917
| Name | test_98-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND2255_0 |
| Workunit | 31612210 |
| Created | 25 Oct 2026, 15:56:28 UTC |
| Sent | 25 Oct 2026, 15:56:32 UTC |
| Report deadline | 30 Oct 2026, 15:56:32 UTC |
| Received | 25 Oct 2026, 17:26:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 626472 |
| Run time | 20 min 5 sec |
| CPU time | 18 min 39 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 60,322.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 768.00 MB |
| Peak swap size | 13.07 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:15:10 (30040): wrapper (7.9.26016): starting
17:15:10 (30040): 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
17:15:11 (30040): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:15:11 (30040): 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\32\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\32\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) : {3835402} normal block at 0x0000014EAD75E3B0, 8 bytes long.
Data: < N > 00 00 C3 AD 4E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000014EAF5C4610, 1080 bytes long.
Data: <P* < > 50 2A 00 00 CD CD CD CD 3C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000014EAD761670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:22:55 (32164): wrapper (7.9.26016): starting
18:22:55 (32164): 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\32\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
18:26:08 (32164): C:/Windows/system32/cmd.exe exited; CPU time 168.500000
18:26:08 (32164): 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: 4765145 bytes.
Dumping objects ->
{1834} normal block at 0x0000022F7F7153A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1823} normal block at 0x0000022F7F7152C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1812} normal block at 0x0000022F7F715170, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1801} normal block at 0x0000022F7F714F40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1790} normal block at 0x0000022F7F715090, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1759} normal block at 0x0000022F7F6FEB20, 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) : {1746} normal block at 0x0000022F7F715F80, 8 bytes long.
Data: < / > 00 00 C7 7F 2F 02 00 00
{307} normal block at 0x0000022F7F716250, 8 bytes long.
Data: < pq / > E0 70 71 7F 2F 02 00 00
{298} normal block at 0x0000022F7F7066A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000022F7F716610, 16 bytes long.
Data: < oq / > E8 6F 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022F7F715EE0, 16 bytes long.
Data: < oq / > C0 6F 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022F7F70F740, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000022F7F716C50, 16 bytes long.
Data: < oq / > 98 6F 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022F7F716340, 16 bytes long.
Data: <poq / > 70 6F 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022F7F716700, 16 bytes long.
Data: <Hoq / > 48 6F 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022F7F7169D0, 16 bytes long.
Data: < oq / > 20 6F 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022F7F715020, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000022F7F7160C0, 16 bytes long.
Data: < o / > 98 F8 6F 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022F7F710280, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000022F7F715E90, 16 bytes long.
Data: <p o / > 70 F8 6F 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022F7F716A20, 16 bytes long.
Data: <H o / > 48 F8 6F 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022F7F715E40, 16 bytes long.
Data: < o / > 20 F8 6F 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022F7F715DA0, 16 bytes long.
Data: < o / > F8 F7 6F 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022F7F716980, 16 bytes long.
Data: < o / > D0 F7 6F 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022F7F7166B0, 16 bytes long.
Data: < o / > A8 F7 6F 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022F7F70FE60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000022F7F7162F0, 16 bytes long.
Data: < o / > 80 F7 6F 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022F7F6FF780, 320 bytes long.
Data: < bq / ` p / > F0 62 71 7F 2F 02 00 00 60 FE 70 7F 2F 02 00 00
{277} normal block at 0x0000022F7F716660, 16 bytes long.
Data: < oq / > 00 6F 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022F7F716480, 16 bytes long.
Data: < nq / > D8 6E 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022F7F70FC20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000022F7F716390, 16 bytes long.
Data: < nq / > B0 6E 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022F7F70F680, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000022F7F715D50, 16 bytes long.
Data: < mq / > F8 6D 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022F7F715DF0, 16 bytes long.
Data: < mq / > D0 6D 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022F7F715D00, 16 bytes long.
Data: < mq / > A8 6D 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022F7F7162A0, 16 bytes long.
Data: < mq / > 80 6D 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022F7F716C00, 16 bytes long.
Data: <Xmq / > 58 6D 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022F7F716110, 16 bytes long.
Data: <0mq / > 30 6D 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022F7F716A70, 16 bytes long.
Data: < Qq / > 00 51 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022F7F715100, 40 bytes long.
Data: <pjq / o / > 70 6A 71 7F 2F 02 00 00 20 EB 6F 7F 2F 02 00 00
{263} normal block at 0x0000022F7F716200, 16 bytes long.
Data: < mq / > 10 6D 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022F7F7161B0, 16 bytes long.
Data: < lq / > E8 6C 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022F7F70F920, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000022F7F716160, 16 bytes long.
Data: < lq / > C0 6C 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022F7F716CC0, 992 bytes long.
Data: <`aq / p / > 60 61 71 7F 2F 02 00 00 20 F9 70 7F 2F 02 00 00
{95} normal block at 0x0000022F7F70FCE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000022F7F70E270, 16 bytes long.
Data: < Tq / > 10 54 71 7F 2F 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000022F7F715410, 40 bytes long.
Data: <p p / p / > 70 E2 70 7F 2F 02 00 00 E0 FC 70 7F 2F 02 00 00
{72} normal block at 0x0000022F7F70E630, 16 bytes long.
Data: < > 80 EA 01 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022F7F70DF50, 16 bytes long.
Data: <@ > 40 E9 01 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022F7F70DC30, 16 bytes long.
Data: < W > F8 57 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022F7F70E6D0, 16 bytes long.
Data: < W > D8 57 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022F7F70DB40, 16 bytes long.
Data: <P > 50 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022F7F70DA50, 16 bytes long.
Data: <0 > 30 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022F7F70E220, 16 bytes long.
Data: < > E0 02 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022F7F70DB90, 16 bytes long.
Data: < > 10 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022F7F70E3B0, 16 bytes long.
Data: <p > 70 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022F7F70DFA0, 16 bytes long.
Data: < > 18 C0 FC B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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