Task 38689007
| Name | test_803-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND8253_0 |
| Workunit | 31630293 |
| Created | 28 Oct 2026, 17:36:22 UTC |
| Sent | 28 Oct 2026, 17:36:35 UTC |
| Report deadline | 2 Nov 2026, 17:36:35 UTC |
| Received | 28 Oct 2026, 19:33:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 506550 |
| Run time | 31 min 32 sec |
| CPU time | 21 min 19 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 83,070.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 734.00 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 3.49 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:57:13 (23964): wrapper (7.9.26016): starting
10:57:13 (23964): 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
10:57:14 (23964): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:57:14 (23964): 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\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 'C:\ProgramData\BOINC\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) : {3835151} normal block at 0x000002CFBA05F450, 8 bytes long.
Data: < f > 00 00 66 BA CF 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002CFBBF38260, 1080 bytes long.
Data: <4 4 > 34 12 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002CFBA060F70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:09:08 (9708): wrapper (7.9.26016): starting
12:09:08 (9708): 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\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
12:32:02 (9708): C:/Windows/system32/cmd.exe exited; CPU time 1016.109375
12:32:02 (9708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 21032334 bytes.
Dumping objects ->
{1587} normal block at 0x0000025042054B40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1576} normal block at 0x0000025042054FA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x00000250420549F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1554} normal block at 0x0000025042054C20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1543} normal block at 0x0000025042054F30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1512} normal block at 0x000002504203EF10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1501} normal block at 0x000002504203E460, 155 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) : {1498} normal block at 0x00000250420559A0, 8 bytes long.
Data: < _BP > 00 00 5F 42 50 02 00 00
{895} normal block at 0x000002504203B660, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x0000025042055F90, 8 bytes long.
Data: < j BP > B0 6A 05 42 50 02 00 00
{295} normal block at 0x0000025042046820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000250420563F0, 16 bytes long.
Data: < i BP > B8 69 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000250420558B0, 16 bytes long.
Data: < i BP > 90 69 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025042050100, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000025042055EF0, 16 bytes long.
Data: <hi BP > 68 69 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025042055EA0, 16 bytes long.
Data: <@i BP > 40 69 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025042055A90, 16 bytes long.
Data: < i BP > 18 69 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025042055E50, 16 bytes long.
Data: < h BP > F0 68 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025042054980, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000250420561C0, 16 bytes long.
Data: < BP > F8 B5 03 42 50 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000250420508E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000025042055E00, 16 bytes long.
Data: < BP > D0 B5 03 42 50 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025042055B80, 16 bytes long.
Data: < BP > A8 B5 03 42 50 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000250420564E0, 16 bytes long.
Data: < BP > 80 B5 03 42 50 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025042055DB0, 16 bytes long.
Data: <X BP > 58 B5 03 42 50 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000250420560D0, 16 bytes long.
Data: <0 BP > 30 B5 03 42 50 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025042056120, 16 bytes long.
Data: < BP > 08 B5 03 42 50 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000250420507C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000025042055C70, 16 bytes long.
Data: < BP > E0 B4 03 42 50 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002504203B4E0, 320 bytes long.
Data: <p\ BP BP > 70 5C 05 42 50 02 00 00 C0 07 05 42 50 02 00 00
{274} normal block at 0x0000025042055C20, 16 bytes long.
Data: < h BP > D0 68 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025042056300, 16 bytes long.
Data: < h BP > A8 68 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000250420501C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000025042055770, 16 bytes long.
Data: < h BP > 80 68 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025042050160, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000025042055D60, 16 bytes long.
Data: < g BP > C8 67 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025042055860, 16 bytes long.
Data: < g BP > A0 67 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000250420563A0, 16 bytes long.
Data: <xg BP > 78 67 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025042056620, 16 bytes long.
Data: <Pg BP > 50 67 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000025042055720, 16 bytes long.
Data: <(g BP > 28 67 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025042056530, 16 bytes long.
Data: < g BP > 00 67 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000250420565D0, 16 bytes long.
Data: < P BP > 10 50 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025042055010, 40 bytes long.
Data: < e BP BP > D0 65 05 42 50 02 00 00 10 EF 03 42 50 02 00 00
{260} normal block at 0x0000025042055A40, 16 bytes long.
Data: < f BP > E0 66 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000025042056080, 16 bytes long.
Data: < f BP > B8 66 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025042050340, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000025042055D10, 16 bytes long.
Data: < f BP > 90 66 05 42 50 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000025042056690, 992 bytes long.
Data: < ] BP @ BP > 10 5D 05 42 50 02 00 00 40 03 05 42 50 02 00 00
{92} normal block at 0x0000025042050280, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002504204EDE0, 16 bytes long.
Data: < BP > C0 C7 03 42 50 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002504203C7C0, 40 bytes long.
Data: < BP BP > E0 ED 04 42 50 02 00 00 80 02 05 42 50 02 00 00
{69} normal block at 0x000002504204F100, 16 bytes long.
Data: < W > 80 EA 57 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002504204F1F0, 16 bytes long.
Data: <@ W > 40 E9 57 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002504204F6A0, 16 bytes long.
Data: < WT > F8 57 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002504204EB60, 16 bytes long.
Data: < WT > D8 57 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002504204F0B0, 16 bytes long.
Data: <P T > 50 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002504204EC00, 16 bytes long.
Data: <0 T > 30 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002504204F380, 16 bytes long.
Data: < T > E0 02 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002504204F3D0, 16 bytes long.
Data: < T > 10 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002504204F240, 16 bytes long.
Data: <p T > 70 04 54 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002504204F470, 16 bytes long.
Data: < R > 18 C0 52 00 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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