Task 38632084

Name JNK1_RE_A03_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-3-6-RND0739_0
Workunit 31581053
Created 26 Apr 2026, 7:16:38 UTC
Sent 26 Apr 2026, 7:16:47 UTC
Report deadline 1 May 2026, 7:16:47 UTC
Received 26 Apr 2026, 19:34:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 3 hours 12 min 35 sec
CPU time 3 hours 7 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.05 MB
Peak swap size 8.42 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:21:33 (42208): wrapper (7.9.26016): starting
18:21:33 (42208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A11_0.pdb
QB_A03_A11_0.xml
QB_A03_A11.inpcrd
QB_A03_A11_input.yaml
QB_A03_A11.pdb
QB_A03_A11.prmtop
QB_A03_A11_sys.xml
run.bat
run.sh
18:21:34 (42208): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:21:34 (42208): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
21:33:38 (42208): C:/Windows/system32/cmd.exe exited; CPU time 11270.781250
21:33:38 (42208): 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: 198858943 bytes.
Dumping objects ->
{3835280} normal block at 0x000001CDB891CD20, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x000001CDB891D7A0, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x000001CDB6C451A0, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x000001CDB6C454B0, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x000001CDB6C450C0, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x000001CDB8966FE0, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x000001CDB897F2C0, 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) : {3835191} normal block at 0x000001CDB6C3DAA0, 8 bytes long.
 Data: <  &#192;&#182;&#205;   > 00 00 C0 B6 CD 01 00 00 
{3834568} normal block at 0x000001CDB897ED40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001CDB6C3DD20, 8 bytes long.
 Data: < E&#159;&#184;&#205;   > 80 45 9F B8 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CDB6C318D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CDB6C32930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001CDB6C45F40, 16 bytes long.
 Data: <hn&#196;&#182;&#205;           > 68 6E C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CDB6C46990, 16 bytes long.
 Data: <@n&#196;&#182;&#205;           > 40 6E C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CDB6C3F7B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CDB6C45E50, 16 bytes long.
 Data: < n&#196;&#182;&#205;           > 18 6E C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CDB6C46800, 16 bytes long.
 Data: <&#240;m&#196;&#182;&#205;           > F0 6D C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CDB6C46210, 16 bytes long.
 Data: <&#200;m&#196;&#182;&#205;           > C8 6D C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CDB6C45E00, 16 bytes long.
 Data: <&#160;m&#196;&#182;&#205;           > A0 6D C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CDB6C452F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001CDB6C46AD0, 16 bytes long.
 Data: <&#248;&#244;&#194;&#182;&#205;           > F8 F4 C2 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CDB6C3F750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001CDB6C461C0, 16 bytes long.
 Data: <&#208;&#244;&#194;&#182;&#205;           > D0 F4 C2 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CDB6C466C0, 16 bytes long.
 Data: <&#168;&#244;&#194;&#182;&#205;           > A8 F4 C2 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CDB6C46940, 16 bytes long.
 Data: < &#244;&#194;&#182;&#205;           > 80 F4 C2 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CDB6C46080, 16 bytes long.
 Data: <X&#244;&#194;&#182;&#205;           > 58 F4 C2 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CDB6C45EF0, 16 bytes long.
 Data: <0&#244;&#194;&#182;&#205;           > 30 F4 C2 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CDB6C469E0, 16 bytes long.
 Data: < &#244;&#194;&#182;&#205;           > 08 F4 C2 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CDB6C3FFF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001CDB6C45C20, 16 bytes long.
 Data: <&#224;&#243;&#194;&#182;&#205;           > E0 F3 C2 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CDB6C2F3E0, 320 bytes long.
 Data: < \&#196;&#182;&#205;   &#240;&#255;&#195;&#182;&#205;   > 20 5C C4 B6 CD 01 00 00 F0 FF C3 B6 CD 01 00 00 
{277} normal block at 0x000001CDB6C46760, 16 bytes long.
 Data: < m&#196;&#182;&#205;           > 80 6D C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CDB6C46030, 16 bytes long.
 Data: <Xm&#196;&#182;&#205;           > 58 6D C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CDB6C403B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001CDB6C45EA0, 16 bytes long.
 Data: <0m&#196;&#182;&#205;           > 30 6D C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CDB6C40350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001CDB6C468A0, 16 bytes long.
 Data: <xl&#196;&#182;&#205;           > 78 6C C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CDB6C468F0, 16 bytes long.
 Data: <Pl&#196;&#182;&#205;           > 50 6C C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CDB6C46850, 16 bytes long.
 Data: <(l&#196;&#182;&#205;           > 28 6C C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CDB6C45D10, 16 bytes long.
 Data: < l&#196;&#182;&#205;           > 00 6C C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CDB6C46710, 16 bytes long.
 Data: <&#216;k&#196;&#182;&#205;           > D8 6B C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CDB6C46670, 16 bytes long.
 Data: <&#176;k&#196;&#182;&#205;           > B0 6B C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CDB6C46170, 16 bytes long.
 Data: <pV&#196;&#182;&#205;           > 70 56 C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CDB6C45670, 40 bytes long.
 Data: <pa&#196;&#182;&#205;   &#224;o&#150;&#184;&#205;   > 70 61 C4 B6 CD 01 00 00 E0 6F 96 B8 CD 01 00 00 
{263} normal block at 0x000001CDB6C45BD0, 16 bytes long.
 Data: < k&#196;&#182;&#205;           > 90 6B C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CDB6C46A30, 16 bytes long.
 Data: <hk&#196;&#182;&#205;           > 68 6B C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CDB6C404D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001CDB6C46490, 16 bytes long.
 Data: <@k&#196;&#182;&#205;           > 40 6B C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CDB6C46B40, 992 bytes long.
 Data: < d&#196;&#182;&#205;   &#208; &#196;&#182;&#205;   > 90 64 C4 B6 CD 01 00 00 D0 04 C4 B6 CD 01 00 00 
{95} normal block at 0x000001CDB6C40230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001CDB6C3DFF0, 16 bytes long.
 Data: <  &#196;&#182;&#205;           > 10 10 C4 B6 CD 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CDB6C41010, 40 bytes long.
 Data: <&#240;&#223;&#195;&#182;&#205;   0 &#196;&#182;&#205;   > F0 DF C3 B6 CD 01 00 00 30 02 C4 B6 CD 01 00 00 
{72} normal block at 0x000001CDB6C3DE60, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CDB6C3D690, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CDB6C3DFA0, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CDB6C3D500, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CDB6C3D640, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CDB6C3D4B0, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CDB6C3DBE0, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CDB6C3DAF0, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CDB6C3D870, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CDB6C3DB90, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra