Task 38615159
| Name | p38_2_A08_A31_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND0098_0 |
| Workunit | 31567461 |
| Created | 17 Apr 2026, 16:46:57 UTC |
| Sent | 17 Apr 2026, 17:09:24 UTC |
| Report deadline | 22 Apr 2026, 17:09:24 UTC |
| Received | 17 Apr 2026, 22:12:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 541853 |
| Run time | 5 hours 0 min 13 sec |
| CPU time | 4 hours 55 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,934.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 658.13 MB |
| Peak swap size | 3.82 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:12:44 (31372): wrapper (7.9.26016): starting
19:12:44 (31372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
19:12:46 (31372): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:12:46 (31372): 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\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 'D:\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.
tar: run.log: file changed as we read it
00:11:40 (31372): C:/Windows/system32/cmd.exe exited; CPU time 17748.625000
00:11:40 (31372): 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: 396730883 bytes.
Dumping objects ->
{3835489} normal block at 0x000002B3C81C7B60, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835478} normal block at 0x000002B3C81C8260, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x000002B3C81C7CB0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835456} normal block at 0x000002B3C81C7BD0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835445} normal block at 0x000002B3C81C7540, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835414} normal block at 0x000002B3C81C9B20, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x000002B3C81A3E60, 8 bytes long.
Data: < ½É³ > 00 00 BD C9 B3 02 00 00
{3833967} normal block at 0x000002B3C81A4090, 8 bytes long.
Data: <Ðê¼É³ > D0 EA BC C9 B3 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002B3C81A5170, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002B3C81A39A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002B3C81A4360, 16 bytes long.
Data: <8O ȳ > 38 4F 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002B3C81A49A0, 16 bytes long.
Data: < O ȳ > 10 4F 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002B3C819C070, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002B3C81A4270, 16 bytes long.
Data: <èN ȳ > E8 4E 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002B3C81A3E10, 16 bytes long.
Data: <ÀN ȳ > C0 4E 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002B3C81A3FA0, 16 bytes long.
Data: < N ȳ > 98 4E 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B3C81A4720, 16 bytes long.
Data: <pN ȳ > 70 4E 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B3C819CE80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002B3C81A3DC0, 16 bytes long.
Data: <89 ȳ > 38 39 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B3C819BE30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002B3C81A3D70, 16 bytes long.
Data: < 9 ȳ > 10 39 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B3C81A48B0, 16 bytes long.
Data: <è8 ȳ > E8 38 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B3C81A4630, 16 bytes long.
Data: <À8 ȳ > C0 38 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B3C81A45E0, 16 bytes long.
Data: < 8 ȳ > 98 38 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B3C81A3D20, 16 bytes long.
Data: <p8 ȳ > 70 38 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B3C81A3EB0, 16 bytes long.
Data: <H8 ȳ > 48 38 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B3C819C250, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002B3C81A3F00, 16 bytes long.
Data: < 8 ȳ > 20 38 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B3C81A3820, 320 bytes long.
Data: < ? ȳ P ȳ > 00 3F 1A C8 B3 02 00 00 50 C2 19 C8 B3 02 00 00
{279} normal block at 0x000002B3C81A40E0, 16 bytes long.
Data: <PN ȳ > 50 4E 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B3C81A3FF0, 16 bytes long.
Data: <(N ȳ > 28 4E 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B3C819C490, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002B3C81A46D0, 16 bytes long.
Data: < N ȳ > 00 4E 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B3C819C7F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002B3C81A4590, 16 bytes long.
Data: <HM ȳ > 48 4D 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B3C81A4540, 16 bytes long.
Data: < M ȳ > 20 4D 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B3C81A44A0, 16 bytes long.
Data: <øL ȳ > F8 4C 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B3C81A4220, 16 bytes long.
Data: <ÐL ȳ > D0 4C 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B3C81A4680, 16 bytes long.
Data: <¨L ȳ > A8 4C 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B3C81A4770, 16 bytes long.
Data: < L ȳ > 80 4C 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B3C81A4450, 16 bytes long.
Data: < Í ȳ > A0 CD 19 C8 B3 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B3C819CDA0, 40 bytes long.
Data: <PD ȳ › ȳ > 50 44 1A C8 B3 02 00 00 20 9B 1C C8 B3 02 00 00
{265} normal block at 0x000002B3C81A43B0, 16 bytes long.
Data: <`L ȳ > 60 4C 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B3C81A4400, 16 bytes long.
Data: <8L ȳ > 38 4C 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B3C819BFB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002B3C81A3C80, 16 bytes long.
Data: < L ȳ > 10 4C 1A C8 B3 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B3C81A4C10, 992 bytes long.
Data: < < ȳ °¿ ȳ > 80 3C 1A C8 B3 02 00 00 B0 BF 19 C8 B3 02 00 00
{97} normal block at 0x000002B3C819C8B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002B3C8197950, 16 bytes long.
Data: < Ê È³ > 90 CA 19 C8 B3 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002B3C819CA90, 40 bytes long.
Data: <Py ȳ °È ȳ > 50 79 19 C8 B3 02 00 00 B0 C8 19 C8 B3 02 00 00
{74} normal block at 0x000002B3C8197180, 16 bytes long.
Data: < êb²÷ > 80 EA 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002B3C8196F50, 16 bytes long.
Data: <@éb²÷ > 40 E9 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002B3C8197900, 16 bytes long.
Data: <øW_²÷ > F8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002B3C8197540, 16 bytes long.
Data: <ØW_²÷ > D8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002B3C8197590, 16 bytes long.
Data: <P _²÷ > 50 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B3C8196CD0, 16 bytes long.
Data: <0 _²÷ > 30 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B3C81978B0, 16 bytes long.
Data: <à _²÷ > E0 02 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B3C81974F0, 16 bytes long.
Data: < _²÷ > 10 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B3C81971D0, 16 bytes long.
Data: <p _²÷ > 70 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B3C8197AE0, 16 bytes long.
Data: < À]²÷ > 18 C0 5D B2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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