Task 38583625
| Name | JNK1_A14_A09_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND9672_0 |
| Workunit | 31547713 |
| Created | 14 Dec 2025, 11:04:53 UTC |
| Sent | 14 Dec 2025, 11:04:58 UTC |
| Report deadline | 19 Dec 2025, 11:04:58 UTC |
| Received | 14 Dec 2025, 20:21:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627320 |
| Run time | 6 hours 19 min 42 sec |
| CPU time | 6 hours 19 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 40,969.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 758.38 MB |
| Peak swap size | 25.11 GB |
| Peak disk usage | 3.63 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:07:35 (30600): wrapper (7.9.26016): starting
03:07:35 (30600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09_out_merged_nowater.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
03:07:37 (30600): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:07:37 (30600): 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 'U:\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 'U:\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.
11:01:16 (12304): wrapper (7.9.26016): starting
11:01:16 (12304): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file U:\ProgramData\BOINC\slots\0\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
12:18:15 (12304): C:/Windows/system32/cmd.exe exited; CPU time 5046.703125
12:18:15 (12304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 74789651 bytes.
Dumping objects ->
{1582} normal block at 0x000001F589227550, 48 bytes long.
Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{1571} normal block at 0x000001F5892276A0, 48 bytes long.
Data: <HOME=U:\ProgramD> 48 4F 4D 45 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x000001F589227400, 48 bytes long.
Data: <TMP=U:\ProgramDa> 54 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 61
{1549} normal block at 0x000001F589227390, 48 bytes long.
Data: <TEMP=U:\ProgramD> 54 45 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x000001F589227320, 48 bytes long.
Data: <TMPDIR=U:\Progra> 54 4D 50 44 49 52 3D 55 3A 5C 50 72 6F 67 72 61
{1507} normal block at 0x000001F58920F550, 64 bytes long.
Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44
{1496} normal block at 0x000001F58920FDB0, 85 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) : {1493} normal block at 0x000001F589228090, 8 bytes long.
Data: < > 00 00 1E 89 F5 01 00 00
{891} normal block at 0x000001F58920FE50, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x000001F589228900, 8 bytes long.
Data: <0 " > 30 8E 22 89 F5 01 00 00
{302} normal block at 0x000001F589212C40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001F589228630, 16 bytes long.
Data: <8 " > 38 8D 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F589228220, 16 bytes long.
Data: < " > 10 8D 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F589221580, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001F589227C30, 16 bytes long.
Data: < " > E8 8C 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F5892285E0, 16 bytes long.
Data: < " > C0 8C 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F5892281D0, 16 bytes long.
Data: < " > 98 8C 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F589228180, 16 bytes long.
Data: <p " > 70 8C 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F5892270F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001F589228040, 16 bytes long.
Data: < > E8 F4 20 89 F5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F589221280, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001F589227DC0, 16 bytes long.
Data: < > C0 F4 20 89 F5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F589228590, 16 bytes long.
Data: < > 98 F4 20 89 F5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F589228540, 16 bytes long.
Data: <p > 70 F4 20 89 F5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F589227EB0, 16 bytes long.
Data: <H > 48 F4 20 89 F5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F589228130, 16 bytes long.
Data: < > 20 F4 20 89 F5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F589227AA0, 16 bytes long.
Data: < > F8 F3 20 89 F5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F5892217C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001F5892284A0, 16 bytes long.
Data: < > D0 F3 20 89 F5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F58920F3D0, 320 bytes long.
Data: < " " > A0 84 22 89 F5 01 00 00 C0 17 22 89 F5 01 00 00
{281} normal block at 0x000001F589228860, 16 bytes long.
Data: <P " > 50 8C 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F589228810, 16 bytes long.
Data: <( " > 28 8C 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F5892211C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001F589228450, 16 bytes long.
Data: < " > 00 8C 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F5892214C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001F589228950, 16 bytes long.
Data: <H " > 48 8B 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F589228720, 16 bytes long.
Data: < " > 20 8B 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F589227D20, 16 bytes long.
Data: < " > F8 8A 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F589227CD0, 16 bytes long.
Data: < " > D0 8A 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F589227E60, 16 bytes long.
Data: < " > A8 8A 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F589228400, 16 bytes long.
Data: < " > 80 8A 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F589228770, 16 bytes long.
Data: < r" > B0 72 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F5892272B0, 40 bytes long.
Data: <p " P > 70 87 22 89 F5 01 00 00 50 F5 20 89 F5 01 00 00
{267} normal block at 0x000001F5892282C0, 16 bytes long.
Data: <` " > 60 8A 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F589227AF0, 16 bytes long.
Data: <8 " > 38 8A 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F589220AA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001F589227A50, 16 bytes long.
Data: < " > 10 8A 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F589228A10, 992 bytes long.
Data: <Pz" " > 50 7A 22 89 F5 01 00 00 A0 0A 22 89 F5 01 00 00
{99} normal block at 0x000001F589221220, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001F58921EE00, 16 bytes long.
Data: <@r" > 40 72 22 89 F5 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001F589227240, 40 bytes long.
Data: < ! " > 00 EE 21 89 F5 01 00 00 20 12 22 89 F5 01 00 00
{76} normal block at 0x000001F58921EA40, 16 bytes long.
Data: < > 80 EA EF 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001F58921E220, 16 bytes long.
Data: <@ > 40 E9 EF 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F58921E3B0, 16 bytes long.
Data: < W > F8 57 EC 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F58921E180, 16 bytes long.
Data: < W > D8 57 EC 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F58921E860, 16 bytes long.
Data: <P > 50 04 EC 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F58921F0D0, 16 bytes long.
Data: <0 > 30 04 EC 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F58921E770, 16 bytes long.
Data: < > E0 02 EC 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F58921E7C0, 16 bytes long.
Data: < > 10 04 EC 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F58921E5E0, 16 bytes long.
Data: <p > 70 04 EC 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F58921E2C0, 16 bytes long.
Data: < > 18 C0 EA 1F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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