Task 38582084
| Name | PFKFB3_A30_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8406_0 |
| Workunit | 31546453 |
| Created | 12 Dec 2025, 20:44:53 UTC |
| Sent | 12 Dec 2025, 20:45:10 UTC |
| Report deadline | 17 Dec 2025, 20:45:10 UTC |
| Received | 13 Dec 2025, 5:14:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 565703 |
| Run time | 3 hours 17 min 3 sec |
| CPU time | 3 hours 17 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,584.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 807.50 MB |
| Peak swap size | 13.30 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:58:05 (1504500): wrapper (7.9.26016): starting
02:58:05 (1504500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A36_0.pdb
QB_A30_A36_0.xml
QB_A30_A36_equil.pdb
QB_A30_A36.inpcrd
QB_A30_A36_input.yaml
QB_A30_A36_mdlambda.pdb
QB_A30_A36_min.pdb
QB_A30_A36_npt.pdb
QB_A30_A36.pdb
QB_A30_A36.prmtop
QB_A30_A36_sys.xml
QB_A30_A36_therm.pdb
run.bat
run.sh
02:58:07 (1504500): Library/usr/bin/tar.exe exited; CPU time 0.140625
02:58:07 (1504500): 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\3\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\3\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:11:58 (1504500): C:/Windows/system32/cmd.exe exited; CPU time 11823.156250
06:11:58 (1504500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 233664547 bytes.
Dumping objects ->
{3835592} normal block at 0x00000158982A0920, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835581} normal block at 0x00000158982A0DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835570} normal block at 0x00000158982A1100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835559} normal block at 0x00000158982A1330, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x00000158982A0D10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835517} normal block at 0x0000015898357420, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835506} normal block at 0x00000158966081D0, 141 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) : {3835503} normal block at 0x00000158965AFBA0, 8 bytes long.
Data: < ·–X > 00 00 B7 96 58 01 00 00
{3834721} normal block at 0x0000015896608100, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833989} normal block at 0x00000158965AF9C0, 8 bytes long.
Data: < 4? X > A0 34 3F 98 58 01 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001589659F090, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001589659A240, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{310} normal block at 0x00000158965AFF10, 16 bytes long.
Data: <( [–X > 28 0A 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x00000158965B0230, 16 bytes long.
Data: < [–X > 00 0A 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x00000158965AA530, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{307} normal block at 0x00000158965AFE70, 16 bytes long.
Data: <Ø [–X > D8 09 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x00000158965B0190, 16 bytes long.
Data: <° [–X > B0 09 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x00000158965B0320, 16 bytes long.
Data: < [–X > 88 09 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000158965AFE20, 16 bytes long.
Data: <` [–X > 60 09 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000158965AC790, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{302} normal block at 0x00000158965AFCE0, 16 bytes long.
Data: < ºY–X > 18 BA 59 96 58 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000158965AA410, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{300} normal block at 0x00000158965B00A0, 16 bytes long.
Data: <ð¹Y–X > F0 B9 59 96 58 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000158965AFC90, 16 bytes long.
Data: <ȹY–X > C8 B9 59 96 58 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000158965B0550, 16 bytes long.
Data: < ¹Y–X > A0 B9 59 96 58 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000158965AF790, 16 bytes long.
Data: <x¹Y–X > 78 B9 59 96 58 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000158965B0140, 16 bytes long.
Data: <P¹Y–X > 50 B9 59 96 58 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000158965B02D0, 16 bytes long.
Data: <(¹Y–X > 28 B9 59 96 58 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000158965AA170, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{292} normal block at 0x00000158965AFEC0, 16 bytes long.
Data: < ¹Y–X > 00 B9 59 96 58 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001589659B900, 320 bytes long.
Data: <ÀþZ–X p¡Z–X > C0 FE 5A 96 58 01 00 00 70 A1 5A 96 58 01 00 00
{290} normal block at 0x00000158965AFBF0, 16 bytes long.
Data: <@ [–X > 40 09 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000158965AFB50, 16 bytes long.
Data: < [–X > 18 09 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000158965A9D50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{287} normal block at 0x00000158965B0640, 16 bytes long.
Data: <ð [–X > F0 08 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000158965A9E10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{285} normal block at 0x00000158965AF970, 16 bytes long.
Data: <8 [–X > 38 08 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000158965B0000, 16 bytes long.
Data: < [–X > 10 08 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000158965B0370, 16 bytes long.
Data: <è [–X > E8 07 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000158965B05A0, 16 bytes long.
Data: <À [–X > C0 07 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000158965AFDD0, 16 bytes long.
Data: < [–X > 98 07 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000158965AFB00, 16 bytes long.
Data: <p [–X > 70 07 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000158965AFA60, 16 bytes long.
Data: <0ÃZ–X > 30 C3 5A 96 58 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000158965AC330, 40 bytes long.
Data: <`úZ–X t5 X > 60 FA 5A 96 58 01 00 00 20 74 35 98 58 01 00 00
{276} normal block at 0x00000158965B0500, 16 bytes long.
Data: <P [–X > 50 07 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000158965AF920, 16 bytes long.
Data: <( [–X > 28 07 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000158965A9DB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{273} normal block at 0x00000158965B0280, 16 bytes long.
Data: < [–X > 00 07 5B 96 58 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000158965B0700, 992 bytes long.
Data: < [–X ° Z–X > 80 02 5B 96 58 01 00 00 B0 9D 5A 96 58 01 00 00
{108} normal block at 0x00000158965AA6B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{107} normal block at 0x000001589659D340, 16 bytes long.
Data: <àÁZ–X > E0 C1 5A 96 58 01 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x00000158965AC1E0, 40 bytes long.
Data: <@ÓY–X °¦Z–X > 40 D3 59 96 58 01 00 00 B0 A6 5A 96 58 01 00 00
{85} normal block at 0x000001589659D2A0, 16 bytes long.
Data: < êngö > 80 EA 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001589659D250, 16 bytes long.
Data: <@éngö > 40 E9 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001589659CAD0, 16 bytes long.
Data: <øWkgö > F8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001589659D2F0, 16 bytes long.
Data: <ØWkgö > D8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001589659D660, 16 bytes long.
Data: <P kgö > 50 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001589659CCB0, 16 bytes long.
Data: <0 kgö > 30 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001589659DA20, 16 bytes long.
Data: <à kgö > E0 02 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001589659D200, 16 bytes long.
Data: < kgö > 10 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001589659D4D0, 16 bytes long.
Data: <p kgö > 70 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001589659D750, 16 bytes long.
Data: < Àigö > 18 C0 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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