Task 38583753
| Name | PFKFB3_A02_A14_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND7678_0 |
| Workunit | 31547807 |
| Created | 14 Dec 2025, 15:21:57 UTC |
| Sent | 14 Dec 2025, 15:21:58 UTC |
| Report deadline | 19 Dec 2025, 15:21:58 UTC |
| Received | 17 Dec 2025, 20:07:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621582 |
| Run time | 16 hours 21 min 7 sec |
| CPU time | 12 hours 48 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,297.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 746.45 MB |
| Peak swap size | 6.84 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:25:08 (2944): wrapper (7.9.26016): starting
16:25:08 (2944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14_equil.pdb
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14_mdlambda.pdb
QB_A02_A14_min.pdb
QB_A02_A14_npt.pdb
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
QB_A02_A14_therm.pdb
run.bat
run.sh
16:25:12 (2944): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:25:12 (2944): 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\14\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\14\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) : {3835204} normal block at 0x000002F043F8C6F0, 8 bytes long.
Data: < C > 00 00 DF 43 F0 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833982} normal block at 0x000002F045C35B90, 1080 bytes long.
Data: <( @ > 28 8D 00 00 CD CD CD CD 40 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000002F043F823E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:37:50 (35196): wrapper (7.9.26016): starting
23:37:50 (35196): 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\14\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: Exiting with failure status due to previous errors
09:05:28 (35196): C:/Windows/system32/cmd.exe exited; CPU time 26800.843750
09:05:28 (35196): 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: 772819369 bytes.
Dumping objects ->
{1626} normal block at 0x000001A15EB263F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x000001A15EB26380, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1604} normal block at 0x000001A15EB26310, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1593} normal block at 0x000001A15EB262A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x000001A15EB26230, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1551} normal block at 0x000001A15EB10FD0, 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) : {1538} normal block at 0x000001A15EB28440, 8 bytes long.
Data: < _ > 00 00 14 5F A1 01 00 00
{317} normal block at 0x000001A15EB28670, 8 bytes long.
Data: < q ^ > 10 71 B2 5E A1 01 00 00
{308} normal block at 0x000001A15EB136E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x000001A15EB28300, 16 bytes long.
Data: <X ^ > 58 8A B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001A15EB28120, 16 bytes long.
Data: <0 ^ > 30 8A B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001A15EB21180, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x000001A15EB28210, 16 bytes long.
Data: < ^ > 08 8A B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001A15EB278B0, 16 bytes long.
Data: < ^ > E0 89 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001A15EB283A0, 16 bytes long.
Data: < ^ > B8 89 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A15EB28490, 16 bytes long.
Data: < ^ > 90 89 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A15EB25DD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x000001A15EB282B0, 16 bytes long.
Data: < ^ > C8 03 B1 5E A1 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A15EB21A20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x000001A15EB27EF0, 16 bytes long.
Data: < ^ > A0 03 B1 5E A1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A15EB28620, 16 bytes long.
Data: <x ^ > 78 03 B1 5E A1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A15EB27EA0, 16 bytes long.
Data: <P ^ > 50 03 B1 5E A1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A15EB28530, 16 bytes long.
Data: <( ^ > 28 03 B1 5E A1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A15EB277C0, 16 bytes long.
Data: < ^ > 00 03 B1 5E A1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A15EB27E50, 16 bytes long.
Data: < ^ > D8 02 B1 5E A1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A15EB21000, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x000001A15EB27DB0, 16 bytes long.
Data: < ^ > B0 02 B1 5E A1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A15EB102B0, 320 bytes long.
Data: < } ^ ^ > B0 7D B2 5E A1 01 00 00 00 10 B2 5E A1 01 00 00
{287} normal block at 0x000001A15EB283F0, 16 bytes long.
Data: <p ^ > 70 89 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A15EB28080, 16 bytes long.
Data: <H ^ > 48 89 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A15EB21060, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x000001A15EB281C0, 16 bytes long.
Data: < ^ > 20 89 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A15EB20D60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x000001A15EB27CC0, 16 bytes long.
Data: <h ^ > 68 88 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A15EB27A90, 16 bytes long.
Data: <@ ^ > 40 88 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A15EB27770, 16 bytes long.
Data: < ^ > 18 88 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A15EB279F0, 16 bytes long.
Data: < ^ > F0 87 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A15EB28350, 16 bytes long.
Data: < ^ > C8 87 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A15EB27C70, 16 bytes long.
Data: < ^ > A0 87 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A15EB279A0, 16 bytes long.
Data: < _ ^ > 20 5F B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A15EB25F20, 40 bytes long.
Data: < y ^ ^ > A0 79 B2 5E A1 01 00 00 D0 0F B1 5E A1 01 00 00
{273} normal block at 0x000001A15EB28260, 16 bytes long.
Data: < ^ > 80 87 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A15EB27F90, 16 bytes long.
Data: <X ^ > 58 87 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A15EB21300, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x000001A15EB28170, 16 bytes long.
Data: <0 ^ > 30 87 B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A15EB28730, 992 bytes long.
Data: <p ^ ^ > 70 81 B2 5E A1 01 00 00 00 13 B2 5E A1 01 00 00
{105} normal block at 0x000001A15EB21480, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x000001A15EB1C0D0, 16 bytes long.
Data: <@^ ^ > 40 5E B2 5E A1 01 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001A15EB25E40, 40 bytes long.
Data: < ^ ^ > D0 C0 B1 5E A1 01 00 00 80 14 B2 5E A1 01 00 00
{82} normal block at 0x000001A15EB1CC60, 16 bytes long.
Data: < [ > 80 EA BC 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001A15EB1CA30, 16 bytes long.
Data: <@ [ > 40 E9 BC 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001A15EB1BE50, 16 bytes long.
Data: < W [ > F8 57 B9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001A15EB1C210, 16 bytes long.
Data: < W [ > D8 57 B9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001A15EB1C9E0, 16 bytes long.
Data: <P [ > 50 04 B9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001A15EB1C080, 16 bytes long.
Data: <0 [ > 30 04 B9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A15EB1C850, 16 bytes long.
Data: < [ > E0 02 B9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A15EB1C940, 16 bytes long.
Data: < [ > 10 04 B9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A15EB1C4E0, 16 bytes long.
Data: <p [ > 70 04 B9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A15EB1C350, 16 bytes long.
Data: < [ > 18 C0 B7 5B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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