Task 38598848

Name JNK1_A02_A11_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND0802_1
Workunit 31552601
Created 8 Apr 2026, 12:49:11 UTC
Sent 8 Apr 2026, 12:49:12 UTC
Report deadline 13 Apr 2026, 12:49:12 UTC
Received 9 Apr 2026, 7:55:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603318
Run time 4 hours 50 min 22 sec
CPU time 4 hours 50 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,735.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.54 MB
Peak swap size 12.92 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:59:53 (2624): wrapper (7.9.26016): starting
20:59:53 (2624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
20:59:54 (2624): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:59:54 (2624): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835139} normal block at 0x000001B335D1A5C0, 8 bytes long.
 Data: <  46    > 00 00 34 36 B3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001B335D0D700, 1080 bytes long.
 Data: <                > A4 EE 00 00 CD CD CD CD BC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B335D10870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:45:30 (57744): wrapper (7.9.26016): starting
21:45:30 (57744): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1486} normal block at 0x00000263D5DF5230, 8 bytes long.
 Data: <    c   > 00 00 DA D5 63 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000263D5DF65C0, 1080 bytes long.
 Data: <                > B0 B1 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
23:06:35 (28772): wrapper (7.9.26016): starting
23:06:35 (28772): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1486} normal block at 0x00000202A4065A60, 8 bytes long.
 Data: <  m     > 00 00 6D A4 02 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000202A4066530, 1080 bytes long.
 Data: <h               > 68 09 01 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
23:11:45 (37716): wrapper (7.9.26016): starting
23:11:45 (37716): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
03:54:07 (37716): C:/Windows/system32/cmd.exe exited; CPU time 17422.265625
03:54:07 (37716): 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: 350469059 bytes.
Dumping objects ->
{1575} normal block at 0x000002CC5B2B4E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1564} normal block at 0x000002CC5B2B4BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1553} normal block at 0x000002CC5B2B49A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1542} normal block at 0x000002CC5B2B4930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x000002CC5B2B47E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1500} normal block at 0x000002CC5B29C0A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1489} normal block at 0x000002CC5B29E610, 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) : {1486} normal block at 0x000002CC5B2B5EC0, 8 bytes long.
 Data: <  %[    > 00 00 25 5B CC 02 00 00 
{884} normal block at 0x000002CC5B2A0780, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000002CC5B2B5650, 8 bytes long.
 Data: <`g+[    > 60 67 2B 5B CC 02 00 00 
{295} normal block at 0x000002CC5B2A1880, 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 0x000002CC5B2B5880, 16 bytes long.
 Data: <hf+[            > 68 66 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002CC5B2B6190, 16 bytes long.
 Data: <@f+[            > 40 66 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002CC5B2B09D0, 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 0x000002CC5B2B56F0, 16 bytes long.
 Data: < f+[            > 18 66 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CC5B2B6140, 16 bytes long.
 Data: < e+[            > F0 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CC5B2B5600, 16 bytes long.
 Data: < e+[            > C8 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CC5B2B6000, 16 bytes long.
 Data: < e+[            > A0 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CC5B2B4E70, 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 0x000002CC5B2B5FB0, 16 bytes long.
 Data: <X )[            > 58 F2 29 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CC5B2B1450, 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 0x000002CC5B2B5E20, 16 bytes long.
 Data: <0 )[            > 30 F2 29 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CC5B2B53D0, 16 bytes long.
 Data: <  )[            > 08 F2 29 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CC5B2B5BF0, 16 bytes long.
 Data: <  )[            > E0 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CC5B2B5DD0, 16 bytes long.
 Data: <  )[            > B8 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CC5B2B5B50, 16 bytes long.
 Data: <  )[            > 90 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CC5B2B60F0, 16 bytes long.
 Data: <h )[            > 68 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CC5B2B0910, 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 0x000002CC5B2B5CE0, 16 bytes long.
 Data: <@ )[            > 40 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CC5B29F140, 320 bytes long.
 Data: < \+[      +[    > E0 5C 2B 5B CC 02 00 00 10 09 2B 5B CC 02 00 00 
{274} normal block at 0x000002CC5B2B55B0, 16 bytes long.
 Data: < e+[            > 80 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CC5B2B5560, 16 bytes long.
 Data: <Xe+[            > 58 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CC5B2B0A90, 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 0x000002CC5B2B54C0, 16 bytes long.
 Data: <0e+[            > 30 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CC5B2B0CD0, 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 0x000002CC5B2B5470, 16 bytes long.
 Data: <xd+[            > 78 64 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CC5B2B5D30, 16 bytes long.
 Data: <Pd+[            > 50 64 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CC5B2B5D80, 16 bytes long.
 Data: <(d+[            > 28 64 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CC5B2B59C0, 16 bytes long.
 Data: < d+[            > 00 64 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CC5B2B58D0, 16 bytes long.
 Data: < c+[            > D8 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CC5B2B6280, 16 bytes long.
 Data: < c+[            > B0 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CC5B2B5E70, 16 bytes long.
 Data: < J+[            > 80 4A 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CC5B2B4A80, 40 bytes long.
 Data: <p^+[      )[    > 70 5E 2B 5B CC 02 00 00 A0 C0 29 5B CC 02 00 00 
{260} normal block at 0x000002CC5B2B5420, 16 bytes long.
 Data: < c+[            > 90 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CC5B2B5510, 16 bytes long.
 Data: <hc+[            > 68 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CC5B2B0C10, 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 0x000002CC5B2B5C90, 16 bytes long.
 Data: <@c+[            > 40 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CC5B2B6340, 992 bytes long.
 Data: < \+[      +[    > 90 5C 2B 5B CC 02 00 00 10 0C 2B 5B CC 02 00 00 
{92} normal block at 0x000002CC5B2B1690, 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 0x000002CC5B2AA6B0, 16 bytes long.
 Data: <  )[            > D0 D2 29 5B CC 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002CC5B29D2D0, 40 bytes long.
 Data: <  *[      +[    > B0 A6 2A 5B CC 02 00 00 90 16 2B 5B CC 02 00 00 
{69} normal block at 0x000002CC5B2AAFC0, 16 bytes long.
 Data: <  2!            > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002CC5B2AB1F0, 16 bytes long.
 Data: <@ 2!            > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002CC5B2AAB10, 16 bytes long.
 Data: < W/!            > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CC5B2AACA0, 16 bytes long.
 Data: < W/!            > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CC5B2AAA70, 16 bytes long.
 Data: <P /!            > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CC5B2AA750, 16 bytes long.
 Data: <0 /!            > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CC5B2AA700, 16 bytes long.
 Data: <  /!            > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CC5B2AABB0, 16 bytes long.
 Data: <  /!            > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CC5B2AA9D0, 16 bytes long.
 Data: <p /!            > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CC5B2AAE80, 16 bytes long.
 Data: <  -!            > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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