Task 38629541

Name JNK1_RE_A14_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-2-6-RND3755_0
Workunit 31578995
Created 25 Apr 2026, 5:15:16 UTC
Sent 25 Apr 2026, 5:15:22 UTC
Report deadline 30 Apr 2026, 5:15:22 UTC
Received 25 Apr 2026, 10:59:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627499
Run time 5 hours 43 min 47 sec
CPU time 5 hours 41 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,187.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.29 MB
Peak swap size 5.24 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:16:25 (14128): wrapper (7.9.26016): starting
07:16:25 (14128): 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
07:16:26 (14128): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:16:26 (14128): 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
12:59:25 (14128): C:/Windows/system32/cmd.exe exited; CPU time 20464.031250
12:59:25 (14128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 289492123 bytes.
Dumping objects ->
{3835224} normal block at 0x000001A4B23FCD40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001A4B23FC480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001A4B23FC410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x000001A4B23FCCD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001A4B0733700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000001A4B2448160, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x000001A4B245E850, 102 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) : {3835135} normal block at 0x000001A4B072DBF0, 8 bytes long.
 Data: <  &#189;&#176;&#164;   > 00 00 BD B0 A4 01 00 00 
{3834537} normal block at 0x000001A4B245EE80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001A4B072D650, 8 bytes long.
 Data: <@GJ&#178;&#164;   > 40 47 4A B2 A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A4B0720FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A4B07220D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A4B0735670, 16 bytes long.
 Data: <8fs&#176;&#164;           > 38 66 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A4B0735620, 16 bytes long.
 Data: < fs&#176;&#164;           > 10 66 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A4B0731540, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A4B07355D0, 16 bytes long.
 Data: <&#232;es&#176;&#164;           > E8 65 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A4B0736160, 16 bytes long.
 Data: <&#192;es&#176;&#164;           > C0 65 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A4B07362A0, 16 bytes long.
 Data: < es&#176;&#164;           > 98 65 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A4B0735D50, 16 bytes long.
 Data: <pes&#176;&#164;           > 70 65 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A4B07339A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A4B0736070, 16 bytes long.
 Data: <x&#179;q&#176;&#164;           > 78 B3 71 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A4B0730BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A4B0735940, 16 bytes long.
 Data: <P&#179;q&#176;&#164;           > 50 B3 71 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A4B07353F0, 16 bytes long.
 Data: <(&#179;q&#176;&#164;           > 28 B3 71 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A4B0735580, 16 bytes long.
 Data: < &#179;q&#176;&#164;           > 00 B3 71 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A4B0735D00, 16 bytes long.
 Data: <&#216;&#178;q&#176;&#164;           > D8 B2 71 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A4B0736020, 16 bytes long.
 Data: <&#176;&#178;q&#176;&#164;           > B0 B2 71 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A4B07353A0, 16 bytes long.
 Data: < &#178;q&#176;&#164;           > 88 B2 71 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A4B0731120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A4B0735DA0, 16 bytes long.
 Data: <`&#178;q&#176;&#164;           > 60 B2 71 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A4B071B260, 320 bytes long.
 Data: <&#160;]s&#176;&#164;     s&#176;&#164;   > A0 5D 73 B0 A4 01 00 00 20 11 73 B0 A4 01 00 00 
{275} normal block at 0x000001A4B0735FD0, 16 bytes long.
 Data: <Pes&#176;&#164;           > 50 65 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A4B0735F80, 16 bytes long.
 Data: <(es&#176;&#164;           > 28 65 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A4B07314E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A4B0735990, 16 bytes long.
 Data: < es&#176;&#164;           > 00 65 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A4B0731300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A4B0735C60, 16 bytes long.
 Data: <Hds&#176;&#164;           > 48 64 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A4B0736110, 16 bytes long.
 Data: < ds&#176;&#164;           > 20 64 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A4B0735C10, 16 bytes long.
 Data: <&#248;cs&#176;&#164;           > F8 63 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A4B0735350, 16 bytes long.
 Data: <&#208;cs&#176;&#164;           > D0 63 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A4B0735710, 16 bytes long.
 Data: <&#168;cs&#176;&#164;           > A8 63 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A4B0735CB0, 16 bytes long.
 Data: < cs&#176;&#164;           > 80 63 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A4B0735850, 16 bytes long.
 Data: <&#224;7s&#176;&#164;           > E0 37 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A4B07337E0, 40 bytes long.
 Data: <PXs&#176;&#164;   ` D&#178;&#164;   > 50 58 73 B0 A4 01 00 00 60 81 44 B2 A4 01 00 00 
{261} normal block at 0x000001A4B07360C0, 16 bytes long.
 Data: <`cs&#176;&#164;           > 60 63 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A4B0735B70, 16 bytes long.
 Data: <8cs&#176;&#164;           > 38 63 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A4B0731060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A4B0735F30, 16 bytes long.
 Data: < cs&#176;&#164;           > 10 63 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A4B0736310, 992 bytes long.
 Data: <0_s&#176;&#164;   ` s&#176;&#164;   > 30 5F 73 B0 A4 01 00 00 60 10 73 B0 A4 01 00 00 
{93} normal block at 0x000001A4B07316C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A4B072DCE0, 16 bytes long.
 Data: <&#208;;s&#176;&#164;           > D0 3B 73 B0 A4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A4B0733BD0, 40 bytes long.
 Data: <&#224;&#220;r&#176;&#164;   &#192; s&#176;&#164;   > E0 DC 72 B0 A4 01 00 00 C0 16 73 B0 A4 01 00 00 
{70} normal block at 0x000001A4B072D6A0, 16 bytes long.
 Data: < &#234;&#215;&#243;&#247;           > 80 EA D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A4B072D8D0, 16 bytes long.
 Data: <@&#233;&#215;&#243;&#247;           > 40 E9 D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A4B072DB50, 16 bytes long.
 Data: <&#248;W&#212;&#243;&#247;           > F8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A4B072DBA0, 16 bytes long.
 Data: <&#216;W&#212;&#243;&#247;           > D8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A4B072D560, 16 bytes long.
 Data: <P &#212;&#243;&#247;           > 50 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A4B072D3D0, 16 bytes long.
 Data: <0 &#212;&#243;&#247;           > 30 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A4B072D7E0, 16 bytes long.
 Data: <&#224; &#212;&#243;&#247;           > E0 02 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A4B072CF20, 16 bytes long.
 Data: <  &#212;&#243;&#247;           > 10 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A4B072D830, 16 bytes long.
 Data: <p &#212;&#243;&#247;           > 70 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A4B072D1F0, 16 bytes long.
 Data: < &#192;&#210;&#243;&#247;           > 18 C0 D2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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