Task 38630358

Name JNK1_RE_A05_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-2-6-RND1851_0
Workunit 31579650
Created 25 Apr 2026, 12:34:05 UTC
Sent 25 Apr 2026, 12:34:05 UTC
Report deadline 30 Apr 2026, 12:34:05 UTC
Received 25 Apr 2026, 21:49:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 38 min 1 sec
CPU time 2 hours 30 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.95 MB
Peak swap size 6.97 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:11:25 (20304): wrapper (7.9.26016): starting
21:11:25 (20304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A07_0.pdb
QB_A05_A07_0.xml
QB_A05_A07.inpcrd
QB_A05_A07_input.yaml
QB_A05_A07.pdb
QB_A05_A07.prmtop
QB_A05_A07_sys.xml
run.bat
run.sh
21:11:26 (20304): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:11:26 (20304): 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\3\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\3\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
23:48:55 (20304): C:/Windows/system32/cmd.exe exited; CPU time 9044.250000
23:48:55 (20304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 153751991 bytes.
Dumping objects ->
{3835225} normal block at 0x000002732111AC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002732111AA40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002732111A730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000002732111B4C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000273210F3610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000027322CA7E40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002732114C560, 141 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) : {3835136} normal block at 0x00000273210ED570, 8 bytes long.
 Data: <   !s   > 00 00 0C 21 73 02 00 00 
{3834539} normal block at 0x000002732114C700, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000273210EDB60, 8 bytes long.
 Data: <p  !s   > 70 99 11 21 73 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000273210E0D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000273210E18C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000273210F60C0, 16 bytes long.
 Data: <xg !s           > 78 67 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000273210F6070, 16 bytes long.
 Data: <Pg !s           > 50 67 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000273210F0770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000273210F6250, 16 bytes long.
 Data: <(g !s           > 28 67 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000273210F6340, 16 bytes long.
 Data: < g !s           > 00 67 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000273210F5DF0, 16 bytes long.
 Data: <&#216;f !s           > D8 66 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000273210F5F30, 16 bytes long.
 Data: <&#176;f !s           > B0 66 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000273210F3AE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000273210F5E90, 16 bytes long.
 Data: <X&#199; !s           > 58 C7 0D 21 73 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000273210F1490, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000273210F59E0, 16 bytes long.
 Data: <0&#199; !s           > 30 C7 0D 21 73 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000273210F5A30, 16 bytes long.
 Data: < &#199; !s           > 08 C7 0D 21 73 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000273210F6020, 16 bytes long.
 Data: <&#224;&#198; !s           > E0 C6 0D 21 73 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000273210F5EE0, 16 bytes long.
 Data: <&#184;&#198; !s           > B8 C6 0D 21 73 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000273210F5990, 16 bytes long.
 Data: < &#198; !s           > 90 C6 0D 21 73 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000273210F5670, 16 bytes long.
 Data: <h&#198; !s           > 68 C6 0D 21 73 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000273210F1310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000273210F5D00, 16 bytes long.
 Data: <@&#198; !s           > 40 C6 0D 21 73 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000273210DC640, 320 bytes long.
 Data: < ] !s      !s   > 00 5D 0F 21 73 02 00 00 10 13 0F 21 73 02 00 00 
{274} normal block at 0x00000273210F5620, 16 bytes long.
 Data: < f !s           > 90 66 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000273210F5C60, 16 bytes long.
 Data: <hf !s           > 68 66 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000273210F0FB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000273210F5940, 16 bytes long.
 Data: <@f !s           > 40 66 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000273210F0F50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000273210F5BC0, 16 bytes long.
 Data: < e !s           > 88 65 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000273210F5AD0, 16 bytes long.
 Data: <`e !s           > 60 65 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000273210F5CB0, 16 bytes long.
 Data: <8e !s           > 38 65 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000273210F5490, 16 bytes long.
 Data: < e !s           > 10 65 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000273210F58F0, 16 bytes long.
 Data: <&#232;d !s           > E8 64 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000273210F56C0, 16 bytes long.
 Data: <&#192;d !s           > C0 64 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000273210F5850, 16 bytes long.
 Data: <0< !s           > 30 3C 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000273210F3C30, 40 bytes long.
 Data: <PX !s   @~&#202;"s   > 50 58 0F 21 73 02 00 00 40 7E CA 22 73 02 00 00 
{260} normal block at 0x00000273210F5D50, 16 bytes long.
 Data: <&#160;d !s           > A0 64 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000273210F5DA0, 16 bytes long.
 Data: <xd !s           > 78 64 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000273210F07D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000273210F5800, 16 bytes long.
 Data: <Pd !s           > 50 64 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000273210F6450, 992 bytes long.
 Data: < X !s   &#208;  !s   > 00 58 0F 21 73 02 00 00 D0 07 0F 21 73 02 00 00 
{92} normal block at 0x00000273210F0E30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000273210EDB10, 16 bytes long.
 Data: <p: !s           > 70 3A 0F 21 73 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000273210F3A70, 40 bytes long.
 Data: < &#219; !s   0  !s   > 10 DB 0E 21 73 02 00 00 30 0E 0F 21 73 02 00 00 
{69} normal block at 0x00000273210ED7A0, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000273210EDDE0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000273210EDC00, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000273210ED9D0, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000273210EDAC0, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000273210ECF30, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000273210ED430, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000273210ED930, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000273210ED110, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000273210EDD90, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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