Task 38677850
| Name | test_45-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND7240_0 |
| Workunit | 31619704 |
| Created | 26 Oct 2026, 15:37:25 UTC |
| Sent | 26 Oct 2026, 15:37:30 UTC |
| Report deadline | 31 Oct 2026, 15:37:30 UTC |
| Received | 26 Oct 2026, 17:27:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 588349 |
| Run time | 32 min 4 sec |
| CPU time | 28 min 35 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 31,424.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 729.94 MB |
| Peak swap size | 6.93 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:43:22 (205308): wrapper (7.9.26016): starting
12:43:22 (205308): 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
12:43:23 (205308): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:43:23 (205308): 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 'D:\ProgramData\BOINC\slots\11\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 'D:\ProgramData\BOINC\slots\11\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) : {3835213} normal block at 0x0000021BC02DEFA0, 8 bytes long.
Data: < > 00 00 88 C0 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000021BC1F5C6C0, 1080 bytes long.
Data: <\ , > 5C E3 02 00 CD CD CD CD 2C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000021BC02E2D60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:13:01 (200300): wrapper (7.9.26016): starting
13:13:02 (200300): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\11\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
13:25:35 (200300): C:/Windows/system32/cmd.exe exited; CPU time 682.875000
13:25:35 (200300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 18963621 bytes.
Dumping objects ->
{1643} normal block at 0x000001FC09976900, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1632} normal block at 0x000001FC09976820, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1621} normal block at 0x000001FC09976740, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1610} normal block at 0x000001FC099767B0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1599} normal block at 0x000001FC09976C10, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1568} normal block at 0x000001FC09960340, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1557} normal block at 0x000001FC0995C420, 238 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) : {1553} normal block at 0x000001FC099778B0, 8 bytes long.
Data: < > 00 00 D9 09 FC 01 00 00
{933} normal block at 0x000001FC0995C550, 238 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x000001FC09977400, 8 bytes long.
Data: <P > 50 86 97 09 FC 01 00 00
{302} normal block at 0x000001FC09967AA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001FC099772C0, 16 bytes long.
Data: <X > 58 85 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001FC099774F0, 16 bytes long.
Data: <0 > 30 85 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001FC09971F10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001FC099779F0, 16 bytes long.
Data: < > 08 85 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001FC09977C70, 16 bytes long.
Data: < > E0 84 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FC09978080, 16 bytes long.
Data: < > B8 84 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FC09977C20, 16 bytes long.
Data: < > 90 84 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FC09976660, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001FC09977BD0, 16 bytes long.
Data: < > B8 0E 96 09 FC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FC09972030, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001FC09977270, 16 bytes long.
Data: < > 90 0E 96 09 FC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FC09978030, 16 bytes long.
Data: <h > 68 0E 96 09 FC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FC09977900, 16 bytes long.
Data: <@ > 40 0E 96 09 FC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FC09977D10, 16 bytes long.
Data: < > 18 0E 96 09 FC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FC09977B30, 16 bytes long.
Data: < > F0 0D 96 09 FC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FC09977860, 16 bytes long.
Data: < > C8 0D 96 09 FC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FC09972810, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001FC09977AE0, 16 bytes long.
Data: < > A0 0D 96 09 FC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FC09960DA0, 320 bytes long.
Data: < z ( > E0 7A 97 09 FC 01 00 00 10 28 97 09 FC 01 00 00
{281} normal block at 0x000001FC099781C0, 16 bytes long.
Data: <p > 70 84 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FC09977A40, 16 bytes long.
Data: <H > 48 84 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FC09972090, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001FC099774A0, 16 bytes long.
Data: < > 20 84 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FC099728D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001FC09977FE0, 16 bytes long.
Data: <h > 68 83 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FC09977810, 16 bytes long.
Data: <@ > 40 83 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FC09977F90, 16 bytes long.
Data: < > 18 83 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FC09977B80, 16 bytes long.
Data: < > F0 82 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FC09977A90, 16 bytes long.
Data: < > C8 82 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FC09977CC0, 16 bytes long.
Data: < > A0 82 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FC09977E00, 16 bytes long.
Data: < f > D0 66 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FC099766D0, 40 bytes long.
Data: < ~ @ > 00 7E 97 09 FC 01 00 00 40 03 96 09 FC 01 00 00
{267} normal block at 0x000001FC09977F40, 16 bytes long.
Data: < > 80 82 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FC09977950, 16 bytes long.
Data: <X > 58 82 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FC09972750, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001FC09977EF0, 16 bytes long.
Data: <0 > 30 82 97 09 FC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FC09978230, 992 bytes long.
Data: < ~ P' > F0 7E 97 09 FC 01 00 00 50 27 97 09 FC 01 00 00
{99} normal block at 0x000001FC099729F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001FC0996F040, 16 bytes long.
Data: < > 20 F5 95 09 FC 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001FC0995F520, 40 bytes long.
Data: <@ ) > 40 F0 96 09 FC 01 00 00 F0 29 97 09 FC 01 00 00
{76} normal block at 0x000001FC0996F180, 16 bytes long.
Data: < > 80 EA B1 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001FC0996F630, 16 bytes long.
Data: <@ > 40 E9 B1 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001FC0996EA00, 16 bytes long.
Data: < W > F8 57 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001FC0996F4F0, 16 bytes long.
Data: < W > D8 57 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001FC0996F130, 16 bytes long.
Data: <P > 50 04 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FC0996E9B0, 16 bytes long.
Data: <0 > 30 04 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FC0996E8C0, 16 bytes long.
Data: < > E0 02 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FC0996F270, 16 bytes long.
Data: < > 10 04 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FC0996F5E0, 16 bytes long.
Data: <p > 70 04 AE 08 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FC0996F400, 16 bytes long.
Data: < > 18 C0 AC 08 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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