Task 38581897
| Name | JNK1_A19_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND4114_0 |
| Workunit | 31546293 |
| Created | 12 Dec 2025, 17:04:14 UTC |
| Sent | 12 Dec 2025, 17:04:24 UTC |
| Report deadline | 17 Dec 2025, 17:04:24 UTC |
| Received | 13 Dec 2025, 2:02:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629402 |
| Run time | 3 hours 58 min 14 sec |
| CPU time | 2 hours 57 min 26 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,624.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 745.80 MB |
| Peak swap size | 12.97 GB |
| Peak disk usage | 3.58 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:01:29 (39580): wrapper (7.9.26016): starting
16:01:29 (39580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A12_0.pdb
QB_A19_A12_0.xml
QB_A19_A12_equil.pdb
QB_A19_A12.inpcrd
QB_A19_A12_input.yaml
QB_A19_A12_mdlambda.pdb
QB_A19_A12_min.pdb
QB_A19_A12_npt.pdb
QB_A19_A12_out_merged_nowater.pdb
QB_A19_A12.pdb
QB_A19_A12.prmtop
QB_A19_A12_sys.xml
QB_A19_A12_therm.pdb
run.bat
run.sh
16:01:31 (39580): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:01:31 (39580): 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\6\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\6\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
19:58:59 (39580): C:/Windows/system32/cmd.exe exited; CPU time 10646.546875
19:58:59 (39580): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 238009695 bytes.
Dumping objects ->
{3835309} normal block at 0x000001E52754C9A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000001E52754C540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001E52754C700, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835276} normal block at 0x000001E5257D4580, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x000001E5257D47B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835234} normal block at 0x000001E527595330, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001E5275AE020, 102 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) : {3835220} normal block at 0x000001E5257CD560, 8 bytes long.
Data: < v%å > 00 00 76 25 E5 01 00 00
{3834573} normal block at 0x000001E5275AE0D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001E5257CD420, 8 bytes long.
Data: <pØ{%å > 70 D8 7B 25 E5 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E5257C1E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E5257BFE50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001E5257D5990, 16 bytes long.
Data: <Xa}%å > 58 61 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E5257D5760, 16 bytes long.
Data: <0a}%å > 30 61 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E5257D1310, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001E5257D53F0, 16 bytes long.
Data: < a}%å > 08 61 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E5257D53A0, 16 bytes long.
Data: <à`}%å > E0 60 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E5257D5A80, 16 bytes long.
Data: <¸`}%å > B8 60 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E5257D4DB0, 16 bytes long.
Data: < `}%å > 90 60 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E5257D4120, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001E5257D4FE0, 16 bytes long.
Data: <(¶{%å > 28 B6 7B 25 E5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E5257D0650, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001E5257D56C0, 16 bytes long.
Data: < ¶{%å > 00 B6 7B 25 E5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E5257D5800, 16 bytes long.
Data: <ص{%å > D8 B5 7B 25 E5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E5257D58F0, 16 bytes long.
Data: <°µ{%å > B0 B5 7B 25 E5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E5257D50D0, 16 bytes long.
Data: < µ{%å > 88 B5 7B 25 E5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E5257D5BC0, 16 bytes long.
Data: <`µ{%å > 60 B5 7B 25 E5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E5257D5260, 16 bytes long.
Data: <8µ{%å > 38 B5 7B 25 E5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E5257D05F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001E5257D5580, 16 bytes long.
Data: < µ{%å > 10 B5 7B 25 E5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E5257BB510, 320 bytes long.
Data: < U}%å ð }%å > 80 55 7D 25 E5 01 00 00 F0 05 7D 25 E5 01 00 00
{275} normal block at 0x000001E5257D57B0, 16 bytes long.
Data: <p`}%å > 70 60 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E5257D5710, 16 bytes long.
Data: <H`}%å > 48 60 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E5257D0E30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001E5257D5A30, 16 bytes long.
Data: < `}%å > 20 60 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E5257D0590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001E5257D4F90, 16 bytes long.
Data: <h_}%å > 68 5F 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E5257D4E00, 16 bytes long.
Data: <@_}%å > 40 5F 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E5257D5B20, 16 bytes long.
Data: < _}%å > 18 5F 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E5257D58A0, 16 bytes long.
Data: <ð^}%å > F0 5E 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E5257D5B70, 16 bytes long.
Data: <È^}%å > C8 5E 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E5257D4E50, 16 bytes long.
Data: < ^}%å > A0 5E 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E5257D59E0, 16 bytes long.
Data: < A}%å > 90 41 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E5257D4190, 40 bytes long.
Data: <àY}%å 0SY'å > E0 59 7D 25 E5 01 00 00 30 53 59 27 E5 01 00 00
{261} normal block at 0x000001E5257D5030, 16 bytes long.
Data: < ^}%å > 80 5E 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E5257D5210, 16 bytes long.
Data: <X^}%å > 58 5E 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E5257D0890, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001E5257D5170, 16 bytes long.
Data: <0^}%å > 30 5E 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E5257D5E30, 992 bytes long.
Data: <pQ}%å }%å > 70 51 7D 25 E5 01 00 00 90 08 7D 25 E5 01 00 00
{93} normal block at 0x000001E5257D12B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001E5257CD830, 16 bytes long.
Data: <ÀC}%å > C0 43 7D 25 E5 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E5257D43C0, 40 bytes long.
Data: <0Ø|%å ° }%å > 30 D8 7C 25 E5 01 00 00 B0 12 7D 25 E5 01 00 00
{70} normal block at 0x000001E5257CD290, 16 bytes long.
Data: < ê Q÷ > 80 EA 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E5257CD240, 16 bytes long.
Data: <@é Q÷ > 40 E9 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E5257CD6F0, 16 bytes long.
Data: <øW Q÷ > F8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E5257CCD40, 16 bytes long.
Data: <ØW Q÷ > D8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E5257CD0B0, 16 bytes long.
Data: <P Q÷ > 50 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E5257CD510, 16 bytes long.
Data: <0 Q÷ > 30 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E5257CD4C0, 16 bytes long.
Data: <à Q÷ > E0 02 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E5257CDB50, 16 bytes long.
Data: < Q÷ > 10 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E5257CCED0, 16 bytes long.
Data: <p Q÷ > 70 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E5257CD470, 16 bytes long.
Data: < À Q÷ > 18 C0 1A 51 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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