Task 38627048

Name	JNK1_RE_A18_A14_r0_2-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-0-6-RND0947_0
Workunit	31577088
Created	24 Apr 2026, 10:41:49 UTC
Sent	24 Apr 2026, 10:51:37 UTC
Report deadline	29 Apr 2026, 10:51:37 UTC
Received	24 Apr 2026, 23:56:32 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	583368
Run time	6 hours 37 min 45 sec
CPU time	6 hours 37 min 45 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,958.64 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	699.05 MB
Peak swap size	9.84 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
19:28:22 (11312): wrapper (7.9.26016): starting
19:28:22 (11312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A14_0.pdb
QB_A18_A14_0.xml
QB_A18_A14.inpcrd
QB_A18_A14_input.yaml
QB_A18_A14.pdb
QB_A18_A14.prmtop
QB_A18_A14_sys.xml
run.bat
run.sh
19:28:23 (11312): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:28:23 (11312): 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 'D:\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 'D:\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
01:55:54 (11312): C:/Windows/system32/cmd.exe exited; CPU time 23865.765625
01:55:54 (11312): 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: 368166723 bytes.
Dumping objects ->
{3835297} normal block at 0x000002248CCBDA60, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000002248CCBE470, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000002248CCBDD70, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000002248AE36610, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000002248AE365A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000002248CD07FD0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002248CD20770, 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) : {3835208} normal block at 0x000002248AE2F6E0, 8 bytes long.
 Data: <  O&#139;$   > 00 00 4F 8B 24 02 00 00 
{3834567} normal block at 0x000002248CD20090, 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 0x000002248AE2F730, 8 bytes long.
 Data: <  &#201;&#140;$   > 10 0D C9 8C 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002248AE225C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002248AE23700, 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 0x000002248AE36E60, 16 bytes long.
 Data: <&#184; &#227;&#138;$           > B8 7F E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002248AE376D0, 16 bytes long.
 Data: <  &#227;&#138;$           > 90 7F E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002248AE32520, 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 0x000002248AE37950, 16 bytes long.
 Data: <h &#227;&#138;$           > 68 7F E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002248AE374F0, 16 bytes long.
 Data: <@ &#227;&#138;$           > 40 7F E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002248AE37630, 16 bytes long.
 Data: <  &#227;&#138;$           > 18 7F E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002248AE37720, 16 bytes long.
 Data: <&#240;~&#227;&#138;$           > F0 7E E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002248AE364C0, 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 0x000002248AE37450, 16 bytes long.
 Data: <h &#226;&#138;$           > 68 06 E2 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002248AE32940, 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 0x000002248AE37090, 16 bytes long.
 Data: <@ &#226;&#138;$           > 40 06 E2 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002248AE37400, 16 bytes long.
 Data: <  &#226;&#138;$           > 18 06 E2 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002248AE37310, 16 bytes long.
 Data: <&#240; &#226;&#138;$           > F0 05 E2 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002248AE36FA0, 16 bytes long.
 Data: <&#200; &#226;&#138;$           > C8 05 E2 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002248AE37C20, 16 bytes long.
 Data: <&#160; &#226;&#138;$           > A0 05 E2 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002248AE37BD0, 16 bytes long.
 Data: <x &#226;&#138;$           > 78 05 E2 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002248AE32E80, 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 0x000002248AE373B0, 16 bytes long.
 Data: <P &#226;&#138;$           > 50 05 E2 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002248AE20550, 320 bytes long.
 Data: <&#176;s&#227;&#138;$    .&#227;&#138;$   > B0 73 E3 8A 24 02 00 00 80 2E E3 8A 24 02 00 00 
{275} normal block at 0x000002248AE37360, 16 bytes long.
 Data: <&#208;~&#227;&#138;$           > D0 7E E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002248AE36E10, 16 bytes long.
 Data: <&#168;~&#227;&#138;$           > A8 7E E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002248AE328E0, 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 0x000002248AE37680, 16 bytes long.
 Data: < ~&#227;&#138;$           > 80 7E E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002248AE32820, 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 0x000002248AE37A40, 16 bytes long.
 Data: <&#200;}&#227;&#138;$           > C8 7D E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002248AE37040, 16 bytes long.
 Data: <&#160;}&#227;&#138;$           > A0 7D E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002248AE36D70, 16 bytes long.
 Data: <x}&#227;&#138;$           > 78 7D E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002248AE371D0, 16 bytes long.
 Data: <P}&#227;&#138;$           > 50 7D E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002248AE37270, 16 bytes long.
 Data: <(}&#227;&#138;$           > 28 7D E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002248AE36FF0, 16 bytes long.
 Data: < }&#227;&#138;$           > 00 7D E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002248AE36D20, 16 bytes long.
 Data: < f&#227;&#138;$           > 80 66 E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002248AE36680, 40 bytes long.
 Data: < m&#227;&#138;$   &#208; &#208;&#140;$   > 20 6D E3 8A 24 02 00 00 D0 7F D0 8C 24 02 00 00 
{261} normal block at 0x000002248AE37180, 16 bytes long.
 Data: <&#224;|&#227;&#138;$           > E0 7C E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002248AE377C0, 16 bytes long.
 Data: <&#184;|&#227;&#138;$           > B8 7C E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002248AE33000, 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 0x000002248AE374A0, 16 bytes long.
 Data: < |&#227;&#138;$           > 90 7C E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002248AE37C90, 992 bytes long.
 Data: <&#160;t&#227;&#138;$    0&#227;&#138;$   > A0 74 E3 8A 24 02 00 00 00 30 E3 8A 24 02 00 00 
{93} normal block at 0x000002248AE32D60, 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 0x000002248AE2EBA0, 16 bytes long.
 Data: < j&#227;&#138;$           > 00 6A E3 8A 24 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002248AE36A00, 40 bytes long.
 Data: <&#160;&#235;&#226;&#138;$   `-&#227;&#138;$   > A0 EB E2 8A 24 02 00 00 60 2D E3 8A 24 02 00 00 
{70} normal block at 0x000002248AE2F550, 16 bytes long.
 Data: < &#234;D&#173;&#246;           > 80 EA 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002248AE2F190, 16 bytes long.
 Data: <@&#233;D&#173;&#246;           > 40 E9 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002248AE2EEC0, 16 bytes long.
 Data: <&#248;WA&#173;&#246;           > F8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002248AE2F4B0, 16 bytes long.
 Data: <&#216;WA&#173;&#246;           > D8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002248AE2EB00, 16 bytes long.
 Data: <P A&#173;&#246;           > 50 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002248AE2ECE0, 16 bytes long.
 Data: <0 A&#173;&#246;           > 30 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002248AE2F2D0, 16 bytes long.
 Data: <&#224; A&#173;&#246;           > E0 02 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002248AE2ED30, 16 bytes long.
 Data: <  A&#173;&#246;           > 10 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002248AE2F3C0, 16 bytes long.
 Data: <p A&#173;&#246;           > 70 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002248AE2F690, 16 bytes long.
 Data: < &#192;?&#173;&#246;           > 18 C0 3F AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>