Task 38613344
| Name | JNK1_A03_A07_r0_5-QUICO_ATM_OpenFF_JNK1-4-6-RND5717_0 |
| Workunit | 31565842 |
| Created | 16 Apr 2026, 18:50:58 UTC |
| Sent | 16 Apr 2026, 18:51:01 UTC |
| Report deadline | 21 Apr 2026, 18:51:01 UTC |
| Received | 17 Apr 2026, 2:09:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 541853 |
| Run time | 5 hours 24 min 12 sec |
| CPU time | 5 hours 14 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,934.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 677.59 MB |
| Peak swap size | 3.86 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:46:30 (16928): wrapper (7.9.26016): starting
22:46:30 (16928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A07_0.pdb
QB_A03_A07_0.xml
QB_A03_A07.inpcrd
QB_A03_A07_input.yaml
QB_A03_A07.pdb
QB_A03_A07.prmtop
QB_A03_A07_sys.xml
run.bat
run.sh
22:46:31 (16928): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:46:31 (16928): 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 'D:\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 'D:\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
04:09:26 (16928): C:/Windows/system32/cmd.exe exited; CPU time 18867.359375
04:09:26 (16928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 431614423 bytes.
Dumping objects ->
{3835489} normal block at 0x000001E826BB7EE0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835478} normal block at 0x000001E826BB7540, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x000001E826BB7770, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835456} normal block at 0x000001E826BB8260, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835445} normal block at 0x000001E826BB74D0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835414} normal block at 0x000001E826BBA1A0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x000001E826B940E0, 8 bytes long.
Data: < ²&è > 00 00 B2 26 E8 01 00 00
{3833967} normal block at 0x000001E826B93FF0, 8 bytes long.
Data: <@6l(è > 40 36 6C 28 E8 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E826B95170, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001E826B939A0, 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 0x000001E826B94040, 16 bytes long.
Data: <8O¹&è > 38 4F B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E826B93F00, 16 bytes long.
Data: < O¹&è > 10 4F B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E826B8C800, 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 0x000001E826B93EB0, 16 bytes long.
Data: <èN¹&è > E8 4E B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E826B93F50, 16 bytes long.
Data: <ÀN¹&è > C0 4E B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E826B93E10, 16 bytes long.
Data: < N¹&è > 98 4E B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E826B94220, 16 bytes long.
Data: <pN¹&è > 70 4E B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E826B8CCD0, 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 0x000001E826B93DC0, 16 bytes long.
Data: <89¹&è > 38 39 B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E826B8C080, 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 0x000001E826B93D70, 16 bytes long.
Data: < 9¹&è > 10 39 B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E826B93BE0, 16 bytes long.
Data: <è8¹&è > E8 38 B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E826B93AF0, 16 bytes long.
Data: <À8¹&è > C0 38 B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E826B949F0, 16 bytes long.
Data: < 8¹&è > 98 38 B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E826B949A0, 16 bytes long.
Data: <p8¹&è > 70 38 B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E826B94130, 16 bytes long.
Data: <H8¹&è > 48 38 B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E826B8C020, 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 0x000001E826B945E0, 16 bytes long.
Data: < 8¹&è > 20 38 B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E826B93820, 320 bytes long.
Data: <àE¹&è À¸&è > E0 45 B9 26 E8 01 00 00 20 C0 B8 26 E8 01 00 00
{279} normal block at 0x000001E826B943B0, 16 bytes long.
Data: <PN¹&è > 50 4E B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E826B94810, 16 bytes long.
Data: <(N¹&è > 28 4E B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E826B8C740, 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 0x000001E826B94540, 16 bytes long.
Data: < N¹&è > 00 4E B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E826B8C500, 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 0x000001E826B94950, 16 bytes long.
Data: <HM¹&è > 48 4D B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E826B94900, 16 bytes long.
Data: < M¹&è > 20 4D B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E826B947C0, 16 bytes long.
Data: <øL¹&è > F8 4C B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E826B93C80, 16 bytes long.
Data: <ÐL¹&è > D0 4C B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E826B94770, 16 bytes long.
Data: <¨L¹&è > A8 4C B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E826B94720, 16 bytes long.
Data: < L¹&è > 80 4C B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E826B944F0, 16 bytes long.
Data: <Àи&è > C0 D0 B8 26 E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E826B8D0C0, 40 bytes long.
Data: <ðD¹&è  ¡»&è > F0 44 B9 26 E8 01 00 00 A0 A1 BB 26 E8 01 00 00
{265} normal block at 0x000001E826B93D20, 16 bytes long.
Data: <`L¹&è > 60 4C B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E826B94090, 16 bytes long.
Data: <8L¹&è > 38 4C B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E826B8BD80, 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 0x000001E826B93E60, 16 bytes long.
Data: < L¹&è > 10 4C B9 26 E8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E826B94C10, 992 bytes long.
Data: <`>¹&è ½¸&è > 60 3E B9 26 E8 01 00 00 80 BD B8 26 E8 01 00 00
{97} normal block at 0x000001E826B8BAE0, 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 0x000001E826B87370, 16 bytes long.
Data: <0ʸ&è > 30 CA B8 26 E8 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001E826B8CA30, 40 bytes long.
Data: <ps¸&è ຸ&è > 70 73 B8 26 E8 01 00 00 E0 BA B8 26 E8 01 00 00
{74} normal block at 0x000001E826B86DD0, 16 bytes long.
Data: < êb²÷ > 80 EA 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E826B86D30, 16 bytes long.
Data: <@éb²÷ > 40 E9 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E826B87000, 16 bytes long.
Data: <øW_²÷ > F8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E826B876E0, 16 bytes long.
Data: <ØW_²÷ > D8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E826B872D0, 16 bytes long.
Data: <P _²÷ > 50 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E826B86CE0, 16 bytes long.
Data: <0 _²÷ > 30 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E826B86F10, 16 bytes long.
Data: <à _²÷ > E0 02 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E826B879B0, 16 bytes long.
Data: < _²÷ > 10 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E826B87BE0, 16 bytes long.
Data: <p _²÷ > 70 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E826B86E20, 16 bytes long.
Data: < À]²÷ > 18 C0 5D B2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra