Task 38629361

Name JNK1_RE_A05_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-1-6-RND1851_1
Workunit 31578828
Created 25 Apr 2026, 3:25:56 UTC
Sent 25 Apr 2026, 3:26:08 UTC
Report deadline 30 Apr 2026, 3:26:08 UTC
Received 25 Apr 2026, 12:33:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 35 min 34 sec
CPU time 2 hours 33 min 1 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 688.80 MB
Peak swap size 6.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:58:17 (4528): wrapper (7.9.26016): starting
11:58:17 (4528): 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
11:58:18 (4528): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:58:18 (4528): 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
14:33:18 (4528): C:/Windows/system32/cmd.exe exited; CPU time 9181.031250
14:33:18 (4528): 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: 150890597 bytes.
Dumping objects ->
{3835225} normal block at 0x000002486D424D80, 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 0x000002486D4245A0, 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 0x000002486B7F4950, 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 0x000002486B7F4AA0, 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 0x000002486B7F4870, 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 0x000002486D3968C0, 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 0x000002486B85A6A0, 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 0x000002486B7ED060, 8 bytes long.
 Data: <  &#180;kH   > 00 00 B4 6B 48 02 00 00 
{3834539} normal block at 0x000002486B859800, 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 0x000002486B7EDC40, 8 bytes long.
 Data: <&#160;2BmH   > A0 32 42 6D 48 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002486B7E0800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002486B7E18B0, 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 0x000002486B7F5930, 16 bytes long.
 Data: <hg kH           > 68 67 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002486B7F5700, 16 bytes long.
 Data: <@g kH           > 40 67 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002486B7F0E80, 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 0x000002486B7F56B0, 16 bytes long.
 Data: < g kH           > 18 67 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002486B7F62E0, 16 bytes long.
 Data: <&#240;f kH           > F0 66 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002486B7F57A0, 16 bytes long.
 Data: <&#200;f kH           > C8 66 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002486B7F6290, 16 bytes long.
 Data: <&#160;f kH           > A0 66 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002486B7F4640, 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 0x000002486B7F5E80, 16 bytes long.
 Data: <X&#199;}kH           > 58 C7 7D 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002486B7F1300, 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 0x000002486B7F5C00, 16 bytes long.
 Data: <0&#199;}kH           > 30 C7 7D 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002486B7F57F0, 16 bytes long.
 Data: < &#199;}kH           > 08 C7 7D 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002486B7F5890, 16 bytes long.
 Data: <&#224;&#198;}kH           > E0 C6 7D 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002486B7F5660, 16 bytes long.
 Data: <&#184;&#198;}kH           > B8 C6 7D 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002486B7F5610, 16 bytes long.
 Data: < &#198;}kH           > 90 C6 7D 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002486B7F55C0, 16 bytes long.
 Data: <h&#198;}kH           > 68 C6 7D 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002486B7F0B80, 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 0x000002486B7F5BB0, 16 bytes long.
 Data: <@&#198;}kH           > 40 C6 7D 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002486B7DC640, 320 bytes long.
 Data: <&#176;[ kH      kH   > B0 5B 7F 6B 48 02 00 00 80 0B 7F 6B 48 02 00 00 
{274} normal block at 0x000002486B7F5C50, 16 bytes long.
 Data: < f kH           > 80 66 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002486B7F5CF0, 16 bytes long.
 Data: <Xf kH           > 58 66 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002486B7F0700, 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 0x000002486B7F6060, 16 bytes long.
 Data: <0f kH           > 30 66 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002486B7F0B20, 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 0x000002486B7F6100, 16 bytes long.
 Data: <xe kH           > 78 65 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002486B7F5570, 16 bytes long.
 Data: <Pe kH           > 50 65 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002486B7F5B10, 16 bytes long.
 Data: <(e kH           > 28 65 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002486B7F61A0, 16 bytes long.
 Data: < e kH           > 00 65 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002486B7F6240, 16 bytes long.
 Data: <&#216;d kH           > D8 64 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002486B7F5AC0, 16 bytes long.
 Data: <&#176;d kH           > B0 64 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002486B7F5F70, 16 bytes long.
 Data: < H kH           > 00 48 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002486B7F4800, 40 bytes long.
 Data: <p_ kH   &#192;h9mH   > 70 5F 7F 6B 48 02 00 00 C0 68 39 6D 48 02 00 00 
{260} normal block at 0x000002486B7F5520, 16 bytes long.
 Data: < d kH           > 90 64 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002486B7F61F0, 16 bytes long.
 Data: <hd kH           > 68 64 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002486B7F06A0, 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 0x000002486B7F54D0, 16 bytes long.
 Data: <@d kH           > 40 64 7F 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002486B7F6440, 992 bytes long.
 Data: <&#208;T kH   &#160;  kH   > D0 54 7F 6B 48 02 00 00 A0 06 7F 6B 48 02 00 00 
{92} normal block at 0x000002486B7F11E0, 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 0x000002486B7EDBF0, 16 bytes long.
 Data: <p ~kH           > 70 04 7E 6B 48 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002486B7E0470, 40 bytes long.
 Data: <&#240;&#219;~kH   &#224;  kH   > F0 DB 7E 6B 48 02 00 00 E0 11 7F 6B 48 02 00 00 
{69} normal block at 0x000002486B7ED8D0, 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 0x000002486B7ED100, 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 0x000002486B7EDDD0, 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 0x000002486B7EDBA0, 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 0x000002486B7ED420, 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 0x000002486B7ED330, 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 0x000002486B7EDE20, 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 0x000002486B7ED6A0, 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 0x000002486B7ED790, 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 0x000002486B7ED830, 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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