Task 38628145

Name JNK1_RE_A10_A07_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND4470_0
Workunit 31577847
Created 24 Apr 2026, 16:20:02 UTC
Sent 24 Apr 2026, 16:20:11 UTC
Report deadline 29 Apr 2026, 16:20:11 UTC
Received 25 Apr 2026, 16:33:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594988
Run time 19 hours 46 min 26 sec
CPU time 19 hours 41 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,988.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 632.67 MB
Peak swap size 5.18 GB
Peak disk usage 4.46 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
12:22:12 (21672): wrapper (7.9.26016): starting
12:22:12 (21672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
12:22:13 (21672): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:22:13 (21672): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835187} normal block at 0x000001DEABA1DF20, 8 bytes long.
 Data: <        > 00 00 05 AC DE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001DEAD8236E0, 1080 bytes long.
 Data: <tn              > 74 6E 00 00 CD CD CD CD F0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001DEABA21970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:33:50 (4128): wrapper (7.9.26016): starting
15:33:50 (4128): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849870} normal block at 0x0000016AFDFEDC40, 8 bytes long.
 Data: <  Y j   > 00 00 59 FE 6A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848647} normal block at 0x0000016AFE019B10, 1080 bytes long.
 Data: <8x      H       > 38 78 00 00 CD CD CD CD 48 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016AFDFF1230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:07:20 (14324): wrapper (7.9.26016): starting
05:07:20 (14324): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:30:34 (14324): C:/Windows/system32/cmd.exe exited; CPU time 26808.140625
12:30:34 (14324): 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: 474593022 bytes.
Dumping objects ->
{3849958} normal block at 0x000001E655BC96B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849947} normal block at 0x000001E655BCA440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849936} normal block at 0x000001E655BC98E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849925} normal block at 0x000001E655BC9B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849914} normal block at 0x000001E655BA4D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849883} normal block at 0x000001E65776C130, 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) : {3849870} normal block at 0x000001E655B9DB60, 8 bytes long.
 Data: <  &#180;U&#230;   > 00 00 B4 55 E6 01 00 00 
{3848648} normal block at 0x000001E655B9DD90, 8 bytes long.
 Data: < ? W&#230;   > 20 3F 7F 57 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001E655BA1970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E655B96670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001E655BA6170, 16 bytes long.
 Data: < k&#186;U&#230;           > 98 6B BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E655BA60D0, 16 bytes long.
 Data: <pk&#186;U&#230;           > 70 6B BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E655B9F7C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001E655BA59A0, 16 bytes long.
 Data: <Hk&#186;U&#230;           > 48 6B BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E655BA5D60, 16 bytes long.
 Data: < k&#186;U&#230;           > 20 6B BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E655BA5950, 16 bytes long.
 Data: <&#248;j&#186;U&#230;           > F8 6A BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E655BA5900, 16 bytes long.
 Data: <&#208;j&#186;U&#230;           > D0 6A BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E655BA5180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001E655BA5CC0, 16 bytes long.
 Data: < &#244;&#184;U&#230;           > 18 F4 B8 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E655B9F760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001E655BA5BD0, 16 bytes long.
 Data: <&#240;&#243;&#184;U&#230;           > F0 F3 B8 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E655BA6260, 16 bytes long.
 Data: <&#200;&#243;&#184;U&#230;           > C8 F3 B8 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E655BA58B0, 16 bytes long.
 Data: <&#160;&#243;&#184;U&#230;           > A0 F3 B8 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E655BA67B0, 16 bytes long.
 Data: <x&#243;&#184;U&#230;           > 78 F3 B8 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E655BA5DB0, 16 bytes long.
 Data: <P&#243;&#184;U&#230;           > 50 F3 B8 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E655BA6300, 16 bytes long.
 Data: <(&#243;&#184;U&#230;           > 28 F3 B8 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E655B9F220, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001E655BA6760, 16 bytes long.
 Data: < &#243;&#184;U&#230;           > 00 F3 B8 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E655B8F300, 320 bytes long.
 Data: <`g&#186;U&#230;    &#242;&#185;U&#230;   > 60 67 BA 55 E6 01 00 00 20 F2 B9 55 E6 01 00 00 
{278} normal block at 0x000001E655BA6710, 16 bytes long.
 Data: <&#176;j&#186;U&#230;           > B0 6A BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E655BA6800, 16 bytes long.
 Data: < j&#186;U&#230;           > 88 6A BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E655B9FD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001E655BA5E00, 16 bytes long.
 Data: <`j&#186;U&#230;           > 60 6A BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E655B9F4C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001E655BA6670, 16 bytes long.
 Data: <&#168;i&#186;U&#230;           > A8 69 BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E655BA6440, 16 bytes long.
 Data: < i&#186;U&#230;           > 80 69 BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E655BA63F0, 16 bytes long.
 Data: <Xi&#186;U&#230;           > 58 69 BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E655BA6620, 16 bytes long.
 Data: <0i&#186;U&#230;           > 30 69 BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E655BA64E0, 16 bytes long.
 Data: < i&#186;U&#230;           > 08 69 BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E655BA5C70, 16 bytes long.
 Data: <&#224;h&#186;U&#230;           > E0 68 BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E655BA6580, 16 bytes long.
 Data: <&#208;K&#186;U&#230;           > D0 4B BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E655BA4BD0, 40 bytes long.
 Data: < e&#186;U&#230;   0&#193;vW&#230;   > 80 65 BA 55 E6 01 00 00 30 C1 76 57 E6 01 00 00 
{264} normal block at 0x000001E655BA6030, 16 bytes long.
 Data: <&#192;h&#186;U&#230;           > C0 68 BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E655BA65D0, 16 bytes long.
 Data: < h&#186;U&#230;           > 98 68 BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E655B9F1C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001E655BA6490, 16 bytes long.
 Data: <ph&#186;U&#230;           > 70 68 BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E655BA6870, 992 bytes long.
 Data: < d&#186;U&#230;   &#192;&#241;&#185;U&#230;   > 90 64 BA 55 E6 01 00 00 C0 F1 B9 55 E6 01 00 00 
{96} normal block at 0x000001E655B9F520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001E655B9DBB0, 16 bytes long.
 Data: <&#240;J&#186;U&#230;           > F0 4A BA 55 E6 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001E655BA4AF0, 40 bytes long.
 Data: <&#176;&#219;&#185;U&#230;    &#245;&#185;U&#230;   > B0 DB B9 55 E6 01 00 00 20 F5 B9 55 E6 01 00 00 
{73} normal block at 0x000001E655B9E060, 16 bytes long.
 Data: < &#234;&#225;Z&#246;           > 80 EA E1 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E655B9DD40, 16 bytes long.
 Data: <@&#233;&#225;Z&#246;           > 40 E9 E1 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E655B9DC00, 16 bytes long.
 Data: <&#248;W&#222;Z&#246;           > F8 57 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E655B9DA70, 16 bytes long.
 Data: <&#216;W&#222;Z&#246;           > D8 57 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E655B9E150, 16 bytes long.
 Data: <P &#222;Z&#246;           > 50 04 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E655B9DFC0, 16 bytes long.
 Data: <0 &#222;Z&#246;           > 30 04 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E655B9E0B0, 16 bytes long.
 Data: <&#224; &#222;Z&#246;           > E0 02 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E655B9DDE0, 16 bytes long.
 Data: <  &#222;Z&#246;           > 10 04 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E655B9E330, 16 bytes long.
 Data: <p &#222;Z&#246;           > 70 04 DE 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E655B9E290, 16 bytes long.
 Data: < &#192;&#220;Z&#246;           > 18 C0 DC 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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