Task 38629538

Name JNK1_RE_A08_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-1-6-RND9468_0
Workunit 31578992
Created 25 Apr 2026, 5:13:11 UTC
Sent 25 Apr 2026, 5:13:15 UTC
Report deadline 30 Apr 2026, 5:13:15 UTC
Received 25 Apr 2026, 11:21:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650299
Run time 6 hours 5 min 48 sec
CPU time 5 hours 52 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,123.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.60 MB
Peak swap size 11.36 GB
Peak disk usage 3.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:16:04 (12096): wrapper (7.9.26016): starting
01:16:04 (12096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A07_0.pdb
QB_A08_A07_0.xml
QB_A08_A07.inpcrd
QB_A08_A07_input.yaml
QB_A08_A07.pdb
QB_A08_A07.prmtop
QB_A08_A07_sys.xml
run.bat
run.sh
01:16:05 (12096): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:16:05 (12096): 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\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 'C:\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
07:20:52 (12096): C:/Windows/system32/cmd.exe exited; CPU time 21139.906250
07:20:52 (12096): 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: 488850553 bytes.
Dumping objects ->
{3835239} normal block at 0x00000142E21F9180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000142E21F91F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x00000142E21F9570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x00000142E21D3F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x00000142E21D45A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x00000142E40639D0, 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) : {3835151} normal block at 0x00000142E21CD890, 8 bytes long.
 Data: <  z&#226;B   > 00 00 7A E2 42 01 00 00 
{3833957} normal block at 0x00000142E21CD390, 8 bytes long.
 Data: < : &#228;B   > 10 3A 0F E4 42 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000142E21C0BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000142E21C1AD0, 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 0x00000142E21D5560, 16 bytes long.
 Data: < Y &#226;B           > 98 59 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000142E21D4D90, 16 bytes long.
 Data: <pY &#226;B           > 70 59 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000142E21D11D0, 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 0x00000142E21D48E0, 16 bytes long.
 Data: <HY &#226;B           > 48 59 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000142E21D4C00, 16 bytes long.
 Data: < Y &#226;B           > 20 59 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000142E21D4700, 16 bytes long.
 Data: <&#248;X &#226;B           > F8 58 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000142E21D53D0, 16 bytes long.
 Data: <&#208;X &#226;B           > D0 58 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000142E21D44C0, 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 0x00000142E21D4BB0, 16 bytes long.
 Data: <(&#180; &#226;B           > 28 B4 1B E2 42 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000142E21D0F30, 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 0x00000142E21D5290, 16 bytes long.
 Data: < &#180; &#226;B           > 00 B4 1B E2 42 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000142E21D5240, 16 bytes long.
 Data: <&#216;&#179; &#226;B           > D8 B3 1B E2 42 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000142E21D4B60, 16 bytes long.
 Data: <&#176;&#179; &#226;B           > B0 B3 1B E2 42 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000142E21D5330, 16 bytes long.
 Data: < &#179; &#226;B           > 88 B3 1B E2 42 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000142E21D4B10, 16 bytes long.
 Data: <`&#179; &#226;B           > 60 B3 1B E2 42 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000142E21D5420, 16 bytes long.
 Data: <8&#179; &#226;B           > 38 B3 1B E2 42 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000142E21D0B10, 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 0x00000142E21D49D0, 16 bytes long.
 Data: < &#179; &#226;B           > 10 B3 1B E2 42 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000142E21BB310, 320 bytes long.
 Data: <&#208;I &#226;B      &#226;B   > D0 49 1D E2 42 01 00 00 10 0B 1D E2 42 01 00 00 
{274} normal block at 0x00000142E21D51F0, 16 bytes long.
 Data: <&#176;X &#226;B           > B0 58 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000142E21D4AC0, 16 bytes long.
 Data: < X &#226;B           > 88 58 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000142E21D1410, 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 0x00000142E21D4A70, 16 bytes long.
 Data: <`X &#226;B           > 60 58 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000142E21D1290, 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 0x00000142E21D54C0, 16 bytes long.
 Data: <&#168;W &#226;B           > A8 57 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000142E21D4DE0, 16 bytes long.
 Data: < W &#226;B           > 80 57 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000142E21D5010, 16 bytes long.
 Data: <XW &#226;B           > 58 57 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000142E21D5510, 16 bytes long.
 Data: <0W &#226;B           > 30 57 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000142E21D50B0, 16 bytes long.
 Data: < W &#226;B           > 08 57 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000142E21D51A0, 16 bytes long.
 Data: <&#224;V &#226;B           > E0 56 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000142E21D4D40, 16 bytes long.
 Data: <&#208;@ &#226;B           > D0 40 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000142E21D40D0, 40 bytes long.
 Data: <@M &#226;B   &#208;9 &#228;B   > 40 4D 1D E2 42 01 00 00 D0 39 06 E4 42 01 00 00 
{260} normal block at 0x00000142E21D5150, 16 bytes long.
 Data: <&#192;V &#226;B           > C0 56 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000142E21D4980, 16 bytes long.
 Data: < V &#226;B           > 98 56 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000142E21D0E10, 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 0x00000142E21D5060, 16 bytes long.
 Data: <pV &#226;B           > 70 56 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000142E21D5670, 992 bytes long.
 Data: <`P &#226;B      &#226;B   > 60 50 1D E2 42 01 00 00 10 0E 1D E2 42 01 00 00 
{92} normal block at 0x00000142E21D14D0, 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 0x00000142E21CDBB0, 16 bytes long.
 Data: <&#160;> &#226;B           > A0 3E 1D E2 42 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000142E21D3EA0, 40 bytes long.
 Data: <&#176;&#219; &#226;B   &#208;  &#226;B   > B0 DB 1C E2 42 01 00 00 D0 14 1D E2 42 01 00 00 
{69} normal block at 0x00000142E21CD7A0, 16 bytes long.
 Data: < &#234;&#193;&#234;&#246;           > 80 EA C1 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000142E21CDB60, 16 bytes long.
 Data: <@&#233;&#193;&#234;&#246;           > 40 E9 C1 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000142E21CD610, 16 bytes long.
 Data: <&#248;W&#190;&#234;&#246;           > F8 57 BE EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000142E21CD570, 16 bytes long.
 Data: <&#216;W&#190;&#234;&#246;           > D8 57 BE EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000142E21CDCA0, 16 bytes long.
 Data: <P &#190;&#234;&#246;           > 50 04 BE EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000142E21CCFD0, 16 bytes long.
 Data: <0 &#190;&#234;&#246;           > 30 04 BE EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000142E21CD340, 16 bytes long.
 Data: <&#224; &#190;&#234;&#246;           > E0 02 BE EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000142E21CD520, 16 bytes long.
 Data: <  &#190;&#234;&#246;           > 10 04 BE EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000142E21CD4D0, 16 bytes long.
 Data: <p &#190;&#234;&#246;           > 70 04 BE EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000142E21CD660, 16 bytes long.
 Data: < &#192;&#188;&#234;&#246;           > 18 C0 BC EA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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