Task 38700111
| Name | test_862-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND1403_0 |
| Workunit | 31640442 |
| Created | 7 Nov 2026, 0:20:32 UTC |
| Sent | 7 Nov 2026, 0:20:34 UTC |
| Report deadline | 12 Nov 2026, 0:20:34 UTC |
| Received | 7 Nov 2026, 1:10:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 551601 |
| Run time | 35 min 57 sec |
| CPU time | 32 min 57 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 9,142.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 733.71 MB |
| Peak swap size | 9.78 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:25:35 (32952): wrapper (7.9.26016): starting
19:25:35 (32952): 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
19:25:37 (32952): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:25:37 (32952): 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:\BOINC\slots\5\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:\BOINC\slots\5\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) : {3835500} normal block at 0x000002223134EDB0, 8 bytes long.
Data: < /1" > 00 00 2F 31 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833938} normal block at 0x000002223133D800, 1080 bytes long.
Data: < > C4 82 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000002223134D180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:06:04 (26376): wrapper (7.9.26016): starting
20:06:04 (26376): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\BOINC\slots\5\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
20:10:24 (26376): C:/Windows/system32/cmd.exe exited; CPU time 219.625000
20:10:24 (26376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 4913344 bytes.
Dumping objects ->
{1945} normal block at 0x0000019CE6A25C40, 48 bytes long.
Data: <PATH=C:\BOINC\sl> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{1934} normal block at 0x0000019CE6A21820, 32 bytes long.
Data: <HOME=C:\BOINC\sl> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{1923} normal block at 0x0000019CE6A215E0, 32 bytes long.
Data: <TMP=C:\BOINC\slo> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1912} normal block at 0x0000019CE6A21880, 32 bytes long.
Data: <TEMP=C:\BOINC\sl> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{1901} normal block at 0x0000019CE6A218E0, 32 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{1870} normal block at 0x0000019CE6A25D90, 48 bytes long.
Data: <PATH=C:\BOINC\sl> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C
{1859} normal block at 0x0000019CE6A0B5E0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1856} normal block at 0x0000019CE6A251C0, 8 bytes long.
Data: < > 00 00 EC E6 9C 01 00 00
{1053} normal block at 0x0000019CE6A14070, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{295} normal block at 0x0000019CE6A252B0, 8 bytes long.
Data: < d > 00 64 A2 E6 9C 01 00 00
{286} normal block at 0x0000019CE6A15960, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{285} normal block at 0x0000019CE6A24BD0, 16 bytes long.
Data: < Z > F8 5A A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019CE6A24950, 16 bytes long.
Data: < Z > D0 5A A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019CE6A21E80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{282} normal block at 0x0000019CE6A255D0, 16 bytes long.
Data: < Z > A8 5A A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019CE6A25170, 16 bytes long.
Data: < Z > 80 5A A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019CE6A24E50, 16 bytes long.
Data: <XZ > 58 5A A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019CE6A24810, 16 bytes long.
Data: <0Z > 30 5A A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019CE6A26260, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{277} normal block at 0x0000019CE6A24F40, 16 bytes long.
Data: <( > 28 FF A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019CE6A216A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{275} normal block at 0x0000019CE6A25530, 16 bytes long.
Data: < > 00 FF A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019CE6A250D0, 16 bytes long.
Data: < > D8 FE A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019CE6A25760, 16 bytes long.
Data: < > B0 FE A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019CE6A24DB0, 16 bytes long.
Data: < > 88 FE A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019CE6A24D60, 16 bytes long.
Data: <` > 60 FE A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019CE6A25300, 16 bytes long.
Data: <8 > 38 FE A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019CE6A21100, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{267} normal block at 0x0000019CE6A24B80, 16 bytes long.
Data: < > 10 FE A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019CE6A0FE10, 320 bytes long.
Data: < K > 80 4B A2 E6 9C 01 00 00 00 11 A2 E6 9C 01 00 00
{265} normal block at 0x0000019CE6A24EF0, 16 bytes long.
Data: < Z > 10 5A A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019CE6A25080, 16 bytes long.
Data: < Y > E8 59 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019CE6A21700, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{262} normal block at 0x0000019CE6A25120, 16 bytes long.
Data: < Y > C0 59 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019CE6A21DC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{260} normal block at 0x0000019CE6A25260, 16 bytes long.
Data: < Y > 08 59 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019CE6A25210, 16 bytes long.
Data: < X > E0 58 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019CE6A248B0, 16 bytes long.
Data: < X > B8 58 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000019CE6A24C20, 16 bytes long.
Data: < X > 90 58 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019CE6A24AE0, 16 bytes long.
Data: <hX > 68 58 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000019CE6A25030, 16 bytes long.
Data: <@X > 40 58 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000019CE6A249A0, 16 bytes long.
Data: < > 00 C7 A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000019CE6A0C700, 40 bytes long.
Data: < I ] > A0 49 A2 E6 9C 01 00 00 90 5D A2 E6 9C 01 00 00
{251} normal block at 0x0000019CE6A254E0, 16 bytes long.
Data: < X > 20 58 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000019CE6A24C70, 16 bytes long.
Data: < W > F8 57 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000019CE6A21D60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{248} normal block at 0x0000019CE6A24D10, 16 bytes long.
Data: < W > D0 57 A2 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x0000019CE6A257D0, 992 bytes long.
Data: < M ` > 10 4D A2 E6 9C 01 00 00 60 1D A2 E6 9C 01 00 00
{83} normal block at 0x0000019CE6A21D00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{82} normal block at 0x0000019CE6A1E230, 16 bytes long.
Data: < > 80 B1 A0 E6 9C 01 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000019CE6A0B180, 40 bytes long.
Data: <0 > 30 E2 A1 E6 9C 01 00 00 00 1D A2 E6 9C 01 00 00
{60} normal block at 0x0000019CE6A1E4B0, 16 bytes long.
Data: < Qj > 80 EA 51 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019CE6A1E8C0, 16 bytes long.
Data: <@ Qj > 40 E9 51 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019CE6A1E550, 16 bytes long.
Data: < WNj > F8 57 4E 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019CE6A1E460, 16 bytes long.
Data: < WNj > D8 57 4E 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000019CE6A1EF50, 16 bytes long.
Data: <P Nj > 50 04 4E 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000019CE6A1E500, 16 bytes long.
Data: <0 Nj > 30 04 4E 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000019CE6A1E3C0, 16 bytes long.
Data: < Nj > E0 02 4E 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000019CE6A1E410, 16 bytes long.
Data: < Nj > 10 04 4E 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x0000019CE6A1E190, 16 bytes long.
Data: <p Nj > 70 04 4E 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x0000019CE6A1E820, 16 bytes long.
Data: < Lj > 18 C0 4C 6A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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