Task 38638037

Name JNK1_RE_A14_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-3-6-RND5714_0
Workunit 31585918
Created 30 Apr 2026, 0:07:07 UTC
Sent 30 Apr 2026, 0:07:11 UTC
Report deadline 5 May 2026, 0:07:11 UTC
Received 6 May 2026, 16:26:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621183
Run time 2 days 5 hours 14 min 46 sec
CPU time 2 days 5 hours 14 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,281.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 862.46 MB
Peak swap size 5.23 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:23:47 (24112): wrapper (7.9.26016): starting
22:23:47 (24112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
22:23:48 (24112): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:23:48 (24112): 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
03:32:28 (24112): C:/Windows/system32/cmd.exe exited; CPU time 191686.625000
03:32:28 (24112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 3394720947 bytes.
Dumping objects ->
{3835532} normal block at 0x0000022777910A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x0000022777911330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x0000022777911170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835499} normal block at 0x0000022777911090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x0000022777911020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835457} normal block at 0x00000227791972C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x00000227774D55D0, 235 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) : {3835443} normal block at 0x00000227774CE140, 8 bytes long.
 Data: <  Jw'   > 00 00 4A 77 27 02 00 00 
{3834700} normal block at 0x00000227774D5700, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833958} normal block at 0x00000227774CDC90, 8 bytes long.
 Data: <&#176;&#163; y'   > B0 A3 1E 79 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000227774C1FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000227774BE6A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000227774D5E60, 16 bytes long.
 Data: <HlMw'           > 48 6C 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000227774D5EB0, 16 bytes long.
 Data: < lMw'           > 20 6C 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000227774D04C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000227774D6860, 16 bytes long.
 Data: <&#248;kMw'           > F8 6B 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000227774D5DC0, 16 bytes long.
 Data: <&#208;kMw'           > D0 6B 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000227774D5D70, 16 bytes long.
 Data: <&#168;kMw'           > A8 6B 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000227774D6540, 16 bytes long.
 Data: < kMw'           > 80 6B 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000227774D22B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000227774D66D0, 16 bytes long.
 Data: <  Lw'           > 08 03 4C 77 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000227774D0B80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000227774D5C80, 16 bytes long.
 Data: <&#224; Lw'           > E0 02 4C 77 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000227774D6400, 16 bytes long.
 Data: <&#184; Lw'           > B8 02 4C 77 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000227774D5B90, 16 bytes long.
 Data: <  Lw'           > 90 02 4C 77 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000227774D59B0, 16 bytes long.
 Data: <h Lw'           > 68 02 4C 77 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000227774D63B0, 16 bytes long.
 Data: <@ Lw'           > 40 02 4C 77 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000227774D6810, 16 bytes long.
 Data: <  Lw'           > 18 02 4C 77 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000227774D0B20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000227774D6360, 16 bytes long.
 Data: <&#240; Lw'           > F0 01 4C 77 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000227774C01F0, 320 bytes long.
 Data: <`cMw'     Mw'   > 60 63 4D 77 27 02 00 00 20 0B 4D 77 27 02 00 00 
{272} normal block at 0x00000227774D5E10, 16 bytes long.
 Data: <`kMw'           > 60 6B 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000227774D61D0, 16 bytes long.
 Data: <8kMw'           > 38 6B 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000227774D08E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000227774D5B40, 16 bytes long.
 Data: < kMw'           > 10 6B 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000227774D0A00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000227774D5D20, 16 bytes long.
 Data: <XjMw'           > 58 6A 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000227774D6040, 16 bytes long.
 Data: <0jMw'           > 30 6A 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000227774D6450, 16 bytes long.
 Data: < jMw'           > 08 6A 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000227774D6630, 16 bytes long.
 Data: <&#224;iMw'           > E0 69 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000227774D5AF0, 16 bytes long.
 Data: <&#184;iMw'           > B8 69 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000227774D5C30, 16 bytes long.
 Data: < iMw'           > 90 69 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000227774D6310, 16 bytes long.
 Data: <&#160; Mw'           > A0 1F 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000227774D1FA0, 40 bytes long.
 Data: < cMw'   &#192;r y'   > 10 63 4D 77 27 02 00 00 C0 72 19 79 27 02 00 00 
{258} normal block at 0x00000227774D5FF0, 16 bytes long.
 Data: <piMw'           > 70 69 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000227774D6180, 16 bytes long.
 Data: <HiMw'           > 48 69 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000227774D0520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000227774D67C0, 16 bytes long.
 Data: < iMw'           > 20 69 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000227774D6920, 992 bytes long.
 Data: <&#192;gMw'     Mw'   > C0 67 4D 77 27 02 00 00 20 05 4D 77 27 02 00 00 
{90} normal block at 0x00000227774D0580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000227774CE050, 16 bytes long.
 Data: <@"Mw'           > 40 22 4D 77 27 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000227774D2240, 40 bytes long.
 Data: <P&#224;Lw'     Mw'   > 50 E0 4C 77 27 02 00 00 80 05 4D 77 27 02 00 00 
{67} normal block at 0x00000227774CE0F0, 16 bytes long.
 Data: < &#234;&#209; &#246;           > 80 EA D1 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000227774CE1E0, 16 bytes long.
 Data: <@&#233;&#209; &#246;           > 40 E9 D1 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000227774CE000, 16 bytes long.
 Data: <&#248;W&#206; &#246;           > F8 57 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000227774CDF60, 16 bytes long.
 Data: <&#216;W&#206; &#246;           > D8 57 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000227774CDC40, 16 bytes long.
 Data: <P &#206; &#246;           > 50 04 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000227774CDEC0, 16 bytes long.
 Data: <0 &#206; &#246;           > 30 04 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000227774CD830, 16 bytes long.
 Data: <&#224; &#206; &#246;           > E0 02 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000227774CDDD0, 16 bytes long.
 Data: <  &#206; &#246;           > 10 04 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000227774CD420, 16 bytes long.
 Data: <p &#206; &#246;           > 70 04 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000227774CD920, 16 bytes long.
 Data: < &#192;&#204; &#246;           > 18 C0 CC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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