Task 38621131

Name JNK1_A02_A07_r0_2-QUICO_ATM_OpenFF_JNK1-1-6-RND3061_1
Workunit 31562360
Created 19 Apr 2026, 22:11:07 UTC
Sent 19 Apr 2026, 22:11:11 UTC
Report deadline 24 Apr 2026, 22:11:11 UTC
Received 20 Apr 2026, 16:31:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549473
Run time 8 hours 8 min 21 sec
CPU time 8 hours 8 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,456.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.31 MB
Peak swap size 3.73 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
18:13:58 (23324): wrapper (7.9.26016): starting
18:13:58 (23324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
18:14:03 (23324): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:14:03 (23324): 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 'D:\ProgramData\boinc\slots\6\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 'D:\ProgramData\boinc\slots\6\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
02:30:49 (23324): C:/Windows/system32/cmd.exe exited; CPU time 29301.062500
02:30:49 (23324): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 525019047 bytes.
Dumping objects ->
{3835538} normal block at 0x0000024B38214230, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000024B38214620, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x0000024B38214D20, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x0000024B38214690, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x0000024B365E5950, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x0000024B38186F10, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x0000024B3663EA70, 140 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) : {3835449} normal block at 0x0000024B365DF280, 8 bytes long.
 Data: <  Y6K   > 00 00 59 36 4B 02 00 00 
{3834686} normal block at 0x0000024B3663EE80, 140 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 0x0000024B365DF4B0, 8 bytes long.
 Data: < i^6K   > 90 69 5E 36 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024B365D1950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024B365D28D0, 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 0x0000024B365E7980, 16 bytes long.
 Data: <&#168;&#131;^6K           > A8 83 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024B365E7520, 16 bytes long.
 Data: < &#131;^6K           > 80 83 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024B365E0ED0, 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 0x0000024B365E77A0, 16 bytes long.
 Data: <X&#131;^6K           > 58 83 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024B365E7750, 16 bytes long.
 Data: <0&#131;^6K           > 30 83 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024B365E7480, 16 bytes long.
 Data: < &#131;^6K           > 08 83 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024B365E7C00, 16 bytes long.
 Data: <&#224;&#130;^6K           > E0 82 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024B365E5BF0, 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 0x0000024B365E7160, 16 bytes long.
 Data: <&#248;&#247;\6K           > F8 F7 5C 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024B365E0DB0, 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 0x0000024B365E75C0, 16 bytes long.
 Data: <&#208;&#247;\6K           > D0 F7 5C 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024B365E7BB0, 16 bytes long.
 Data: <&#168;&#247;\6K           > A8 F7 5C 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024B365E7FC0, 16 bytes long.
 Data: < &#247;\6K           > 80 F7 5C 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024B365E7F70, 16 bytes long.
 Data: <X&#247;\6K           > 58 F7 5C 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024B365E78E0, 16 bytes long.
 Data: <0&#247;\6K           > 30 F7 5C 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024B365E7B60, 16 bytes long.
 Data: < &#247;\6K           > 08 F7 5C 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B365E0BD0, 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 0x0000024B365E7B10, 16 bytes long.
 Data: <&#224;&#246;\6K           > E0 F6 5C 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024B365CF6E0, 320 bytes long.
 Data: < {^6K   &#208; ^6K   > 10 7B 5E 36 4B 02 00 00 D0 0B 5E 36 4B 02 00 00 
{277} normal block at 0x0000024B365E7430, 16 bytes long.
 Data: <&#192;&#130;^6K           > C0 82 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024B365E79D0, 16 bytes long.
 Data: < &#130;^6K           > 98 82 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024B365E0B70, 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 0x0000024B365E7C50, 16 bytes long.
 Data: <p&#130;^6K           > 70 82 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024B365E0AB0, 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 0x0000024B365E7890, 16 bytes long.
 Data: <&#184; ^6K           > B8 81 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024B365E7570, 16 bytes long.
 Data: <  ^6K           > 90 81 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024B365E7E80, 16 bytes long.
 Data: <h ^6K           > 68 81 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024B365E7700, 16 bytes long.
 Data: <@ ^6K           > 40 81 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024B365E7F20, 16 bytes long.
 Data: <  ^6K           > 18 81 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B365E7ED0, 16 bytes long.
 Data: <&#240; ^6K           > F0 80 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024B365E7DE0, 16 bytes long.
 Data: <&#160;Z^6K           > A0 5A 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024B365E5AA0, 40 bytes long.
 Data: <&#224;}^6K    o 8K   > E0 7D 5E 36 4B 02 00 00 10 6F 18 38 4B 02 00 00 
{263} normal block at 0x0000024B365E7390, 16 bytes long.
 Data: <&#208; ^6K           > D0 80 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024B365E7110, 16 bytes long.
 Data: <&#168; ^6K           > A8 80 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024B365E1290, 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 0x0000024B365E7AC0, 16 bytes long.
 Data: <  ^6K           > 80 80 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024B365E8080, 992 bytes long.
 Data: <&#192;z^6K     ^6K   > C0 7A 5E 36 4B 02 00 00 90 12 5E 36 4B 02 00 00 
{95} normal block at 0x0000024B365E1650, 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 0x0000024B365DF550, 16 bytes long.
 Data: <0Z^6K           > 30 5A 5E 36 4B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024B365E5A30, 40 bytes long.
 Data: <P&#245;]6K   P ^6K   > 50 F5 5D 36 4B 02 00 00 50 16 5E 36 4B 02 00 00 
{72} normal block at 0x0000024B365DE920, 16 bytes long.
 Data: < &#234; f&#246;           > 80 EA 88 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024B365DE6A0, 16 bytes long.
 Data: <@&#233; f&#246;           > 40 E9 88 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024B365DEFB0, 16 bytes long.
 Data: <&#248;W&#133;f&#246;           > F8 57 85 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024B365DF0A0, 16 bytes long.
 Data: <&#216;W&#133;f&#246;           > D8 57 85 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024B365DE6F0, 16 bytes long.
 Data: <P &#133;f&#246;           > 50 04 85 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B365DF0F0, 16 bytes long.
 Data: <0 &#133;f&#246;           > 30 04 85 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B365DEF60, 16 bytes long.
 Data: <&#224; &#133;f&#246;           > E0 02 85 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B365DF320, 16 bytes long.
 Data: <  &#133;f&#246;           > 10 04 85 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024B365DEE70, 16 bytes long.
 Data: <p &#133;f&#246;           > 70 04 85 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024B365DEB50, 16 bytes long.
 Data: < &#192;&#131;f&#246;           > 18 C0 83 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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