Task 38583812
| Name | PFKFB3_A06_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3760_0 |
| Workunit | 31547844 |
| Created | 14 Dec 2025, 18:17:19 UTC |
| Sent | 14 Dec 2025, 18:17:34 UTC |
| Report deadline | 19 Dec 2025, 18:17:34 UTC |
| Received | 14 Dec 2025, 23:08:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604231 |
| Run time | 4 hours 37 min 59 sec |
| CPU time | 4 hours 37 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,584.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 813.82 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:21:18 (3292): wrapper (7.9.26016): starting
12:21:18 (3292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A09_0.pdb
QB_A06_A09_0.xml
QB_A06_A09_equil.pdb
QB_A06_A09.inpcrd
QB_A06_A09_input.yaml
QB_A06_A09_mdlambda.pdb
QB_A06_A09_min.pdb
QB_A06_A09_npt.pdb
QB_A06_A09.pdb
QB_A06_A09.prmtop
QB_A06_A09_sys.xml
QB_A06_A09_therm.pdb
run.bat
run.sh
12:21:20 (3292): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:21:20 (3292): 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 'M:\BOINC\slots\19\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 'M:\BOINC\slots\19\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
16:48:44 (3292): C:/Windows/system32/cmd.exe exited; CPU time 16679.906250
16:48:44 (3292): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 298503079 bytes.
Dumping objects ->
{3835578} normal block at 0x000001CE96464D40, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835567} normal block at 0x000001CE9823FE10, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835556} normal block at 0x000001CE9823F8D0, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835545} normal block at 0x000001CE98240110, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835534} normal block at 0x000001CE9823FAB0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835503} normal block at 0x000001CE96464BF0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835492} normal block at 0x000001CE964CAA60, 140 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) : {3835489} normal block at 0x000001CE9645DDC0, 8 bytes long.
Data: < ”–Î > 00 00 94 96 CE 01 00 00
{3834711} normal block at 0x000001CE964C9E30, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000001CE9645D370, 8 bytes long.
Data: <à×D–Î > E0 D7 44 96 CE 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CE96450BD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001CE964519F0, 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 0x000001CE96466020, 16 bytes long.
Data: <¸hF–Î > B8 68 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CE96465FD0, 16 bytes long.
Data: < hF–Î > 90 68 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CE9645FE20, 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 0x000001CE96466250, 16 bytes long.
Data: <hhF–Î > 68 68 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CE964664D0, 16 bytes long.
Data: <@hF–Î > 40 68 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CE96466110, 16 bytes long.
Data: < hF–Î > 18 68 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CE96465D50, 16 bytes long.
Data: <ðgF–Î > F0 67 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CE964649C0, 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 0x000001CE96465A80, 16 bytes long.
Data: < E–Î > 18 08 45 96 CE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CE9645FF40, 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 0x000001CE96466200, 16 bytes long.
Data: <ð E–Î > F0 07 45 96 CE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CE96465850, 16 bytes long.
Data: <È E–Î > C8 07 45 96 CE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CE96466480, 16 bytes long.
Data: <  E–Î > A0 07 45 96 CE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CE96465800, 16 bytes long.
Data: <x E–Î > 78 07 45 96 CE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CE96466430, 16 bytes long.
Data: <P E–Î > 50 07 45 96 CE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CE96465940, 16 bytes long.
Data: <( E–Î > 28 07 45 96 CE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CE9645FAC0, 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 0x000001CE964655D0, 16 bytes long.
Data: < E–Î > 00 07 45 96 CE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CE96450700, 320 bytes long.
Data: <ÐUF–Î ÀúE–Î > D0 55 46 96 CE 01 00 00 C0 FA 45 96 CE 01 00 00
{279} normal block at 0x000001CE964658F0, 16 bytes long.
Data: <ÐgF–Î > D0 67 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CE964662A0, 16 bytes long.
Data: <¨gF–Î > A8 67 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CE9645FFA0, 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 0x000001CE96465F80, 16 bytes long.
Data: < gF–Î > 80 67 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CE96460180, 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 0x000001CE96466340, 16 bytes long.
Data: <ÈfF–Î > C8 66 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CE96465710, 16 bytes long.
Data: < fF–Î > A0 66 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CE96466390, 16 bytes long.
Data: <xfF–Î > 78 66 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CE96465620, 16 bytes long.
Data: <PfF–Î > 50 66 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CE96465BC0, 16 bytes long.
Data: <(fF–Î > 28 66 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CE964658A0, 16 bytes long.
Data: < fF–Î > 00 66 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CE96466520, 16 bytes long.
Data: <pHF–Î > 70 48 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CE96464870, 40 bytes long.
Data: < eF–Î ðKF–Î > 20 65 46 96 CE 01 00 00 F0 4B 46 96 CE 01 00 00
{265} normal block at 0x000001CE96465DF0, 16 bytes long.
Data: <àeF–Î > E0 65 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CE964657B0, 16 bytes long.
Data: <¸eF–Î > B8 65 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CE9645F460, 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 0x000001CE964661B0, 16 bytes long.
Data: < eF–Î > 90 65 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CE96466590, 992 bytes long.
Data: <°aF–Î `ôE–Î > B0 61 46 96 CE 01 00 00 60 F4 45 96 CE 01 00 00
{97} normal block at 0x000001CE96460060, 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 0x000001CE9645DEB0, 16 bytes long.
Data: <°MF–Î > B0 4D 46 96 CE 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001CE96464DB0, 40 bytes long.
Data: <°ÞE–Î ` F–Î > B0 DE 45 96 CE 01 00 00 60 00 46 96 CE 01 00 00
{74} normal block at 0x000001CE9645D640, 16 bytes long.
Data: < ê Ž÷ > 80 EA A0 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001CE9645DE10, 16 bytes long.
Data: <@é Ž÷ > 40 E9 A0 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CE9645D820, 16 bytes long.
Data: <øW Ž÷ > F8 57 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CE9645DC30, 16 bytes long.
Data: <ØW Ž÷ > D8 57 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CE9645D4B0, 16 bytes long.
Data: <P Ž÷ > 50 04 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CE9645DC80, 16 bytes long.
Data: <0 Ž÷ > 30 04 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CE9645D8C0, 16 bytes long.
Data: <à Ž÷ > E0 02 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CE9645D5A0, 16 bytes long.
Data: < Ž÷ > 10 04 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CE9645DD20, 16 bytes long.
Data: <p Ž÷ > 70 04 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CE9645DAF0, 16 bytes long.
Data: < À›Ž÷ > 18 C0 9B 8E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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