Task 38601135

Name JNK1_A14_A21_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND4232_0
Workunit 31555759
Created 9 Apr 2026, 10:48:32 UTC
Sent 9 Apr 2026, 10:48:50 UTC
Report deadline 14 Apr 2026, 10:48:50 UTC
Received 9 Apr 2026, 23:18:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 6 hours 50 min 1 sec
CPU time 6 hours 50 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.41 MB
Peak swap size 24.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:39:27 (35128): wrapper (7.9.26016): starting
18:39:27 (35128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A21_0.pdb
QB_A14_A21_0.xml
QB_A14_A21.inpcrd
QB_A14_A21_input.yaml
QB_A14_A21.pdb
QB_A14_A21.prmtop
QB_A14_A21_sys.xml
run.bat
run.sh
18:39:28 (35128): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:39:28 (35128): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:18:23 (35128): C:/Windows/system32/cmd.exe exited; CPU time 24601.046875
01:18:23 (35128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 637080792 bytes.
Dumping objects ->
{3835550} normal block at 0x000002235F5FB8D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000002235F5FC430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x000002235F5D7100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x000002235F5D7720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000002235F5D76B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x0000022361367630, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000002236137F030, 85 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) : {3835461} normal block at 0x000002235F5CDF00, 8 bytes long.
 Data: <  &#247;`#   > 00 00 F7 60 23 02 00 00 
{3834682} normal block at 0x000002236137EDB0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002235F5CD500, 8 bytes long.
 Data: < j<a#   > 10 6A 3C 61 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002235F5C1970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002235F5C1E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002235F5D7E90, 16 bytes long.
 Data: < &#139;]_#           > 88 8B 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002235F5D78A0, 16 bytes long.
 Data: <`&#139;]_#           > 60 8B 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002235F5D0DC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002235F5D7E40, 16 bytes long.
 Data: <8&#139;]_#           > 38 8B 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002235F5D8390, 16 bytes long.
 Data: < &#139;]_#           > 10 8B 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002235F5D8660, 16 bytes long.
 Data: <&#232;&#138;]_#           > E8 8A 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002235F5D8110, 16 bytes long.
 Data: <&#192;&#138;]_#           > C0 8A 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002235F5D71E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002235F5D8160, 16 bytes long.
 Data: <8&#183;[_#           > 38 B7 5B 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002235F5D1480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002235F5D7F30, 16 bytes long.
 Data: < &#183;[_#           > 10 B7 5B 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002235F5D8250, 16 bytes long.
 Data: <&#232;&#182;[_#           > E8 B6 5B 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002235F5D87F0, 16 bytes long.
 Data: <&#192;&#182;[_#           > C0 B6 5B 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002235F5D7DF0, 16 bytes long.
 Data: < &#182;[_#           > 98 B6 5B 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002235F5D7DA0, 16 bytes long.
 Data: <p&#182;[_#           > 70 B6 5B 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002235F5D79E0, 16 bytes long.
 Data: <H&#182;[_#           > 48 B6 5B 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002235F5D1600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002235F5D87A0, 16 bytes long.
 Data: < &#182;[_#           > 20 B6 5B 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002235F5BB620, 320 bytes long.
 Data: <&#160;&#135;]_#     ]_#   > A0 87 5D 5F 23 02 00 00 00 16 5D 5F 23 02 00 00 
{273} normal block at 0x000002235F5D7D50, 16 bytes long.
 Data: <&#160;&#138;]_#           > A0 8A 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002235F5D8070, 16 bytes long.
 Data: <x&#138;]_#           > 78 8A 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002235F5D0D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002235F5D7990, 16 bytes long.
 Data: <P&#138;]_#           > 50 8A 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002235F5D1780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002235F5D7D00, 16 bytes long.
 Data: < &#137;]_#           > 98 89 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002235F5D8570, 16 bytes long.
 Data: <p&#137;]_#           > 70 89 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002235F5D85C0, 16 bytes long.
 Data: <H&#137;]_#           > 48 89 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002235F5D7CB0, 16 bytes long.
 Data: < &#137;]_#           > 20 89 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002235F5D7C60, 16 bytes long.
 Data: <&#248; ]_#           > F8 88 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002235F5D7C10, 16 bytes long.
 Data: <&#208; ]_#           > D0 88 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002235F5D7BC0, 16 bytes long.
 Data: <&#192;r]_#           > C0 72 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002235F5D72C0, 40 bytes long.
 Data: <&#192;{]_#   0v6a#   > C0 7B 5D 5F 23 02 00 00 30 76 36 61 23 02 00 00 
{259} normal block at 0x000002235F5D84D0, 16 bytes long.
 Data: <&#176; ]_#           > B0 88 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002235F5D7B70, 16 bytes long.
 Data: <  ]_#           > 88 88 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002235F5D0CA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002235F5D8750, 16 bytes long.
 Data: <` ]_#           > 60 88 5D 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002235F5D8860, 992 bytes long.
 Data: <P&#135;]_#   &#160; ]_#   > 50 87 5D 5F 23 02 00 00 A0 0C 5D 5F 23 02 00 00 
{91} normal block at 0x000002235F5D0F40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002235F5CD4B0, 16 bytes long.
 Data: <&#208; \_#           > D0 0A 5C 5F 23 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002235F5C0AD0, 40 bytes long.
 Data: <&#176;&#212;\_#   @ ]_#   > B0 D4 5C 5F 23 02 00 00 40 0F 5D 5F 23 02 00 00 
{68} normal block at 0x000002235F5CDCD0, 16 bytes long.
 Data: < &#234;&#162;&#168;&#247;           > 80 EA A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002235F5CDE60, 16 bytes long.
 Data: <@&#233;&#162;&#168;&#247;           > 40 E9 A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002235F5CDC30, 16 bytes long.
 Data: <&#248;W&#159;&#168;&#247;           > F8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002235F5CD370, 16 bytes long.
 Data: <&#216;W&#159;&#168;&#247;           > D8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002235F5CD460, 16 bytes long.
 Data: <P &#159;&#168;&#247;           > 50 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002235F5CDB90, 16 bytes long.
 Data: <0 &#159;&#168;&#247;           > 30 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002235F5CDA50, 16 bytes long.
 Data: <&#224; &#159;&#168;&#247;           > E0 02 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002235F5CDE10, 16 bytes long.
 Data: <  &#159;&#168;&#247;           > 10 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002235F5CD5F0, 16 bytes long.
 Data: <p &#159;&#168;&#247;           > 70 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002235F5CE180, 16 bytes long.
 Data: < &#192; &#168;&#247;           > 18 C0 9D A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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