Task 38601519

Name JNK1_A19_A14_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND4620_0
Workunit 31556063
Created 9 Apr 2026, 14:31:22 UTC
Sent 9 Apr 2026, 14:31:34 UTC
Report deadline 14 Apr 2026, 14:31:34 UTC
Received 9 Apr 2026, 20:10:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633963
Run time 5 hours 30 min 44 sec
CPU time 5 hours 27 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,205.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.77 MB
Peak swap size 8.37 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:40:11 (10440): wrapper (7.9.26016): starting
09:40:11 (10440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
09:40:12 (10440): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:40:12 (10440): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:09:28 (10440): C:/Windows/system32/cmd.exe exited; CPU time 19666.046875
15:09:28 (10440): 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: 323566869 bytes.
Dumping objects ->
{3835208} normal block at 0x00000216440E5720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000216440E5560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x00000216440E52C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x00000216440E53A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x00000216440E5790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x0000021645FB83A0, 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) : {3835120} normal block at 0x00000216440DE150, 8 bytes long.
 Data: <  mD    > 00 00 6D 44 16 02 00 00 
{3833961} normal block at 0x00000216440DDCA0, 8 bytes long.
 Data: < &#216; D    > 00 D8 0C 44 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000216440D0990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000216440D1C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000216440E6520, 16 bytes long.
 Data: < k D            > 88 6B 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000216440E62A0, 16 bytes long.
 Data: <`k D            > 60 6B 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000216440E1B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000216440E64D0, 16 bytes long.
 Data: <8k D            > 38 6B 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000216440E5E90, 16 bytes long.
 Data: < k D            > 10 6B 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000216440E5D00, 16 bytes long.
 Data: <&#232;j D            > E8 6A 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000216440E5940, 16 bytes long.
 Data: <&#192;j D            > C0 6A 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000216440E55D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000216440E58F0, 16 bytes long.
 Data: <(&#255; D            > 28 FF 0C 44 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000216440E1700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000216440E6200, 16 bytes long.
 Data: < &#255; D            > 00 FF 0C 44 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000216440E6110, 16 bytes long.
 Data: <&#216;&#254; D            > D8 FE 0C 44 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000216440E6250, 16 bytes long.
 Data: <&#176;&#254; D            > B0 FE 0C 44 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000216440E60C0, 16 bytes long.
 Data: < &#254; D            > 88 FE 0C 44 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000216440E6750, 16 bytes long.
 Data: <`&#254; D            > 60 FE 0C 44 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000216440E5C60, 16 bytes long.
 Data: <8&#254; D            > 38 FE 0C 44 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000216440E18E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000216440E5B70, 16 bytes long.
 Data: < &#254; D            > 10 FE 0C 44 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000216440CFE10, 320 bytes long.
 Data: <p[ D    &#224;  D    > 70 5B 0E 44 16 02 00 00 E0 18 0E 44 16 02 00 00 
{276} normal block at 0x00000216440E6020, 16 bytes long.
 Data: <&#160;j D            > A0 6A 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000216440E5FD0, 16 bytes long.
 Data: <xj D            > 78 6A 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000216440E1820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000216440E67A0, 16 bytes long.
 Data: <Pj D            > 50 6A 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216440E11C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000216440E61B0, 16 bytes long.
 Data: < i D            > 98 69 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000216440E6070, 16 bytes long.
 Data: <pi D            > 70 69 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000216440E58A0, 16 bytes long.
 Data: <Hi D            > 48 69 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000216440E5F80, 16 bytes long.
 Data: < i D            > 20 69 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000216440E5AD0, 16 bytes long.
 Data: <&#248;h D            > F8 68 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000216440E5DA0, 16 bytes long.
 Data: <&#208;h D            > D0 68 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000216440E6430, 16 bytes long.
 Data: < T D            > 10 54 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000216440E5410, 40 bytes long.
 Data: <0d D    &#160;&#131;&#251;E    > 30 64 0E 44 16 02 00 00 A0 83 FB 45 16 02 00 00 
{262} normal block at 0x00000216440E5C10, 16 bytes long.
 Data: <&#176;h D            > B0 68 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000216440E63E0, 16 bytes long.
 Data: < h D            > 88 68 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000216440E1040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000216440E5BC0, 16 bytes long.
 Data: <`h D            > 60 68 0E 44 16 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000216440E6860, 992 bytes long.
 Data: <&#192;[ D    @  D    > C0 5B 0E 44 16 02 00 00 40 10 0E 44 16 02 00 00 
{94} normal block at 0x00000216440E1880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000216440DD840, 16 bytes long.
 Data: < &#235; D            > 20 EB 0C 44 16 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000216440CEB20, 40 bytes long.
 Data: <@&#216; D       D    > 40 D8 0D 44 16 02 00 00 80 18 0E 44 16 02 00 00 
{71} normal block at 0x00000216440DDF20, 16 bytes long.
 Data: < &#234;x:&#247;           > 80 EA 78 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000216440DD2F0, 16 bytes long.
 Data: <@&#233;x:&#247;           > 40 E9 78 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000216440DD7F0, 16 bytes long.
 Data: <&#248;Wu:&#247;           > F8 57 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000216440DDF70, 16 bytes long.
 Data: <&#216;Wu:&#247;           > D8 57 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000216440DD3E0, 16 bytes long.
 Data: <P u:&#247;           > 50 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000216440DD5C0, 16 bytes long.
 Data: <0 u:&#247;           > 30 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000216440DE100, 16 bytes long.
 Data: <&#224; u:&#247;           > E0 02 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000216440DD9D0, 16 bytes long.
 Data: <  u:&#247;           > 10 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000216440DD520, 16 bytes long.
 Data: <p u:&#247;           > 70 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000216440DDB60, 16 bytes long.
 Data: < &#192;s:&#247;           > 18 C0 73 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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