Task 38611236

Name JNK1_A01_A10_r0_2-QUICO_ATM_OpenFF_JNK1-1-6-RND9272_0
Workunit 31564004
Created 15 Apr 2026, 17:31:50 UTC
Sent 15 Apr 2026, 17:31:52 UTC
Report deadline 20 Apr 2026, 17:31:52 UTC
Received 15 Apr 2026, 21:46:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 4 hours 15 min 3 sec
CPU time 4 hours 19 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.32 MB
Peak swap size 9.89 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:32:51 (16948): wrapper (7.9.26016): starting
19:32:51 (16948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A10_0.pdb
QB_A01_A10_0.xml
QB_A01_A10.inpcrd
QB_A01_A10_input.yaml
QB_A01_A10.pdb
QB_A01_A10.prmtop
QB_A01_A10_sys.xml
run.bat
run.sh
19:32:52 (16948): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:32:52 (16948): 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\1\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\1\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
23:46:28 (16948): C:/Windows/system32/cmd.exe exited; CPU time 15592.625000
23:46:28 (16948): 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: 182377547 bytes.
Dumping objects ->
{3835246} normal block at 0x0000025D8B925E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000025D8B925DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000025D8B925ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x0000025D8B926100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000025D8B925D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x0000025D8D75A200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835158} normal block at 0x0000025D8B91D750, 8 bytes long.
 Data: <  &#228;&#139;]   > 00 00 E4 8B 5D 02 00 00 
{3833963} normal block at 0x0000025D8B91DBB0, 8 bytes long.
 Data: < &#214; &#139;]   > 90 D6 90 8B 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025D8B911480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025D8B911D20, 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 0x0000025D8B924BD0, 16 bytes long.
 Data: <&#200;e&#146;&#139;]           > C8 65 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025D8B9247C0, 16 bytes long.
 Data: <&#160;e&#146;&#139;]           > A0 65 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025D8B921690, 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 0x0000025D8B924E00, 16 bytes long.
 Data: <xe&#146;&#139;]           > 78 65 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025D8B924770, 16 bytes long.
 Data: <Pe&#146;&#139;]           > 50 65 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025D8B924FE0, 16 bytes long.
 Data: <(e&#146;&#139;]           > 28 65 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025D8B924D10, 16 bytes long.
 Data: < e&#146;&#139;]           > 00 65 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025D8B925D80, 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 0x0000025D8B925210, 16 bytes long.
 Data: <&#232;(&#145;&#139;]           > E8 28 91 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025D8B9210F0, 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 0x0000025D8B9248B0, 16 bytes long.
 Data: <&#192;(&#145;&#139;]           > C0 28 91 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025D8B924860, 16 bytes long.
 Data: < (&#145;&#139;]           > 98 28 91 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025D8B924B80, 16 bytes long.
 Data: <p(&#145;&#139;]           > 70 28 91 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025D8B924B30, 16 bytes long.
 Data: <H(&#145;&#139;]           > 48 28 91 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D8B925030, 16 bytes long.
 Data: < (&#145;&#139;]           > 20 28 91 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025D8B925620, 16 bytes long.
 Data: <&#248;'&#145;&#139;]           > F8 27 91 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025D8B9207F0, 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 0x0000025D8B9255D0, 16 bytes long.
 Data: <&#208;'&#145;&#139;]           > D0 27 91 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025D8B9127D0, 320 bytes long.
 Data: <&#208;U&#146;&#139;]   &#240; &#146;&#139;]   > D0 55 92 8B 5D 02 00 00 F0 07 92 8B 5D 02 00 00 
{277} normal block at 0x0000025D8B924C70, 16 bytes long.
 Data: <&#224;d&#146;&#139;]           > E0 64 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025D8B925170, 16 bytes long.
 Data: <&#184;d&#146;&#139;]           > B8 64 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D8B920A90, 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 0x0000025D8B924720, 16 bytes long.
 Data: < d&#146;&#139;]           > 90 64 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025D8B921570, 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 0x0000025D8B924AE0, 16 bytes long.
 Data: <&#216;c&#146;&#139;]           > D8 63 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025D8B9246D0, 16 bytes long.
 Data: <&#176;c&#146;&#139;]           > B0 63 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025D8B924900, 16 bytes long.
 Data: < c&#146;&#139;]           > 88 63 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025D8B924950, 16 bytes long.
 Data: <`c&#146;&#139;]           > 60 63 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025D8B9249A0, 16 bytes long.
 Data: <8c&#146;&#139;]           > 38 63 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025D8B925120, 16 bytes long.
 Data: < c&#146;&#139;]           > 10 63 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025D8B924F90, 16 bytes long.
 Data: <&#160;\&#146;&#139;]           > A0 5C 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025D8B925CA0, 40 bytes long.
 Data: < O&#146;&#139;]    &#162;u ]   > 90 4F 92 8B 5D 02 00 00 00 A2 75 8D 5D 02 00 00 
{263} normal block at 0x0000025D8B924A90, 16 bytes long.
 Data: <&#240;b&#146;&#139;]           > F0 62 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025D8B925300, 16 bytes long.
 Data: <&#200;b&#146;&#139;]           > C8 62 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025D8B9209D0, 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 0x0000025D8B924F40, 16 bytes long.
 Data: <&#160;b&#146;&#139;]           > A0 62 92 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025D8B9262A0, 992 bytes long.
 Data: <@O&#146;&#139;]   &#208;	&#146;&#139;]   > 40 4F 92 8B 5D 02 00 00 D0 09 92 8B 5D 02 00 00 
{95} normal block at 0x0000025D8B920910, 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 0x0000025D8B91D9D0, 16 bytes long.
 Data: <&#208;&#237; &#139;]           > D0 ED 90 8B 5D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000025D8B90EDD0, 40 bytes long.
 Data: <&#208;&#217;&#145;&#139;]    	&#146;&#139;]   > D0 D9 91 8B 5D 02 00 00 10 09 92 8B 5D 02 00 00 
{72} normal block at 0x0000025D8B91D700, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025D8B91D1B0, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025D8B91D3E0, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025D8B91DB60, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025D8B91D390, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025D8B91DB10, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025D8B91D340, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025D8B91D660, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025D8B91DED0, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025D8B91DCF0, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra