Task 38582714
| Name | JNK1_A24_A14_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND7025_0 |
| Workunit | 31546982 |
| Created | 13 Dec 2025, 10:19:23 UTC |
| Sent | 13 Dec 2025, 10:19:34 UTC |
| Report deadline | 18 Dec 2025, 10:19:34 UTC |
| Received | 13 Dec 2025, 16:10:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628018 |
| Run time | 5 hours 24 min 19 sec |
| CPU time | 5 hours 0 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 26,732.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 714.34 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 3.57 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:47:33 (53776): wrapper (7.9.26016): starting
03:47:33 (53776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14_equil.pdb
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14_mdlambda.pdb
QB_A24_A14_min.pdb
QB_A24_A14_npt.pdb
QB_A24_A14_out_merged_nowater.pdb
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
QB_A24_A14_therm.pdb
run.bat
run.sh
03:47:35 (53776): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:47:35 (53776): 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\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 'C:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:10:04 (53776): C:/Windows/system32/cmd.exe exited; CPU time 18052.234375
09:10:04 (53776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 472284379 bytes.
Dumping objects ->
{3835559} normal block at 0x000001F1E2C46FD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x000001F1E2C46F60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835537} normal block at 0x000001F1E2C46EF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835526} normal block at 0x000001F1E2C47040, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835515} normal block at 0x000001F1E2C47270, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835484} normal block at 0x000001F1E4A998C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835473} normal block at 0x000001F1E2C9F0A0, 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) : {3835470} normal block at 0x000001F1E2C3ECD0, 8 bytes long.
Data: < Zäñ > 00 00 5A E4 F1 01 00 00
{3834701} normal block at 0x000001F1E2C9EFD0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x000001F1E2C3E820, 8 bytes long.
Data: < l¯äñ > 90 6C AF E4 F1 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F1E2C31300, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F1E2C32B80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001F1E2C48200, 16 bytes long.
Data: < ‰Äâñ > 08 89 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F1E2C47850, 16 bytes long.
Data: <à Äâñ > E0 88 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F1E2C410C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001F1E2C482A0, 16 bytes long.
Data: <¸ Äâñ > B8 88 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F1E2C476C0, 16 bytes long.
Data: < Äâñ > 90 88 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F1E2C47BC0, 16 bytes long.
Data: <h Äâñ > 68 88 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F1E2C47A80, 16 bytes long.
Data: <@ Äâñ > 40 88 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F1E2C47190, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001F1E2C47C60, 16 bytes long.
Data: < ¿Ââñ > 98 BF C2 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F1E2C40D00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001F1E2C48570, 16 bytes long.
Data: <p¿Ââñ > 70 BF C2 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F1E2C47940, 16 bytes long.
Data: <H¿Ââñ > 48 BF C2 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F1E2C47EE0, 16 bytes long.
Data: < ¿Ââñ > 20 BF C2 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F1E2C484D0, 16 bytes long.
Data: <ø¾Ââñ > F8 BE C2 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F1E2C481B0, 16 bytes long.
Data: <оÂâñ > D0 BE C2 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F1E2C47E90, 16 bytes long.
Data: <¨¾Ââñ > A8 BE C2 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F1E2C41540, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001F1E2C47DA0, 16 bytes long.
Data: < ¾Ââñ > 80 BE C2 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F1E2C2BE80, 320 bytes long.
Data: < }Äâñ @ Äâñ > A0 7D C4 E2 F1 01 00 00 40 15 C4 E2 F1 01 00 00
{280} normal block at 0x000001F1E2C47670, 16 bytes long.
Data: < Äâñ > 20 88 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F1E2C48390, 16 bytes long.
Data: <ø‡Äâñ > F8 87 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F1E2C40C40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001F1E2C48110, 16 bytes long.
Data: <ЇÄâñ > D0 87 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F1E2C40820, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001F1E2C477B0, 16 bytes long.
Data: < ‡Äâñ > 18 87 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F1E2C47760, 16 bytes long.
Data: <ð†Äâñ > F0 86 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F1E2C47A30, 16 bytes long.
Data: <ȆÄâñ > C8 86 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F1E2C48020, 16 bytes long.
Data: < †Äâñ > A0 86 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F1E2C482F0, 16 bytes long.
Data: <x†Äâñ > 78 86 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F1E2C47800, 16 bytes long.
Data: <P†Äâñ > 50 86 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F1E2C47D00, 16 bytes long.
Data: <ÀsÄâñ > C0 73 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F1E2C473C0, 40 bytes long.
Data: < }Äâñ À ©äñ > 00 7D C4 E2 F1 01 00 00 C0 98 A9 E4 F1 01 00 00
{266} normal block at 0x000001F1E2C47990, 16 bytes long.
Data: <0†Äâñ > 30 86 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F1E2C47E40, 16 bytes long.
Data: < †Äâñ > 08 86 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F1E2C41000, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001F1E2C48340, 16 bytes long.
Data: <à…Äâñ > E0 85 C4 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F1E2C485E0, 992 bytes long.
Data: <@ƒÄâñ Äâñ > 40 83 C4 E2 F1 01 00 00 00 10 C4 E2 F1 01 00 00
{98} normal block at 0x000001F1E2C408E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001F1E2C3E500, 16 bytes long.
Data: <ÐøÂâñ > D0 F8 C2 E2 F1 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001F1E2C2F8D0, 40 bytes long.
Data: < åÃâñ à Äâñ > 00 E5 C3 E2 F1 01 00 00 E0 08 C4 E2 F1 01 00 00
{75} normal block at 0x000001F1E2C3EA00, 16 bytes long.
Data: < ꢌö > 80 EA A2 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F1E2C3E320, 16 bytes long.
Data: <@颌ö > 40 E9 A2 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F1E2C3E730, 16 bytes long.
Data: <øWŸŒö > F8 57 9F 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F1E2C3EDC0, 16 bytes long.
Data: <ØWŸŒö > D8 57 9F 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F1E2C3E910, 16 bytes long.
Data: <P ŸŒö > 50 04 9F 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F1E2C3E6E0, 16 bytes long.
Data: <0 ŸŒö > 30 04 9F 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F1E2C3E230, 16 bytes long.
Data: <à ŸŒö > E0 02 9F 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F1E2C3EBE0, 16 bytes long.
Data: < ŸŒö > 10 04 9F 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F1E2C3E4B0, 16 bytes long.
Data: <p ŸŒö > 70 04 9F 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F1E2C3E1E0, 16 bytes long.
Data: < À Œö > 18 C0 9D 8C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra