Task 38631195

Name JNK1_RE_A18_A14_r0_1-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-4-6-RND2776_0
Workunit 31580328
Created 25 Apr 2026, 20:24:34 UTC
Sent 25 Apr 2026, 20:24:47 UTC
Report deadline 30 Apr 2026, 20:24:47 UTC
Received 26 Apr 2026, 3:00:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645981
Run time 3 hours 22 min 48 sec
CPU time 3 hours 22 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 39,639.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.61 MB
Peak swap size 9.95 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:14:47 (4688): wrapper (7.9.26016): starting
18:14:47 (4688): 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
18:14:48 (4688): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:14:48 (4688): 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
21:36:53 (4688): C:/Windows/system32/cmd.exe exited; CPU time 12168.140625
21:36:53 (4688): 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: 227114017 bytes.
Dumping objects ->
{3835481} normal block at 0x0000021DA6A03730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000021DA6A036C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000021DA6A03CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x0000021DA6A03C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000021DA6A03B90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x0000021DA883A120, 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) : {3835393} normal block at 0x0000021DA69FD5E0, 8 bytes long.
 Data: <  &#156;&#166;    > 00 00 9C A6 1D 02 00 00 
{3833957} normal block at 0x0000021DA69FD1D0, 8 bytes long.
 Data: < &#229;t&#168;    > 20 E5 74 A8 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021DA69F1EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021DA69EDF40, 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 0x0000021DA6A04640, 16 bytes long.
 Data: <&#184;U&#160;&#166;            > B8 55 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021DA6A045F0, 16 bytes long.
 Data: < U&#160;&#166;            > 90 55 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021DA6A010B0, 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 0x0000021DA6A05220, 16 bytes long.
 Data: <hU&#160;&#166;            > 68 55 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021DA6A04820, 16 bytes long.
 Data: <@U&#160;&#166;            > 40 55 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021DA6A045A0, 16 bytes long.
 Data: < U&#160;&#166;            > 18 55 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021DA6A05090, 16 bytes long.
 Data: <&#240;T&#160;&#166;            > F0 54 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021DA6A03D50, 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 0x0000021DA6A05040, 16 bytes long.
 Data: <8 &#159;&#166;            > 38 12 9F A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021DA6A00E10, 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 0x0000021DA6A050E0, 16 bytes long.
 Data: <  &#159;&#166;            > 10 12 9F A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021DA6A051D0, 16 bytes long.
 Data: <&#232; &#159;&#166;            > E8 11 9F A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021DA6A04B40, 16 bytes long.
 Data: <&#192; &#159;&#166;            > C0 11 9F A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021DA6A04550, 16 bytes long.
 Data: <  &#159;&#166;            > 98 11 9F A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021DA6A05180, 16 bytes long.
 Data: <p &#159;&#166;            > 70 11 9F A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021DA6A04960, 16 bytes long.
 Data: <H &#159;&#166;            > 48 11 9F A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021DA6A00570, 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 0x0000021DA6A04410, 16 bytes long.
 Data: <  &#159;&#166;            > 20 11 9F A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021DA69F1120, 320 bytes long.
 Data: < D&#160;&#166;    p &#160;&#166;    > 10 44 A0 A6 1D 02 00 00 70 05 A0 A6 1D 02 00 00 
{274} normal block at 0x0000021DA6A043C0, 16 bytes long.
 Data: <&#208;T&#160;&#166;            > D0 54 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021DA6A04370, 16 bytes long.
 Data: <&#168;T&#160;&#166;            > A8 54 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021DA6A00DB0, 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 0x0000021DA6A042D0, 16 bytes long.
 Data: < T&#160;&#166;            > 80 54 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021DA6A00B70, 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 0x0000021DA6A04320, 16 bytes long.
 Data: <&#200;S&#160;&#166;            > C8 53 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021DA6A04B90, 16 bytes long.
 Data: <&#160;S&#160;&#166;            > A0 53 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021DA6A04AA0, 16 bytes long.
 Data: <xS&#160;&#166;            > 78 53 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021DA6A04500, 16 bytes long.
 Data: <PS&#160;&#166;            > 50 53 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021DA6A04FF0, 16 bytes long.
 Data: <(S&#160;&#166;            > 28 53 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021DA6A05130, 16 bytes long.
 Data: < S&#160;&#166;            > 00 53 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021DA6A04F50, 16 bytes long.
 Data: <`9&#160;&#166;            > 60 39 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021DA6A03960, 40 bytes long.
 Data: <PO&#160;&#166;     &#161;&#131;&#168;    > 50 4F A0 A6 1D 02 00 00 20 A1 83 A8 1D 02 00 00 
{260} normal block at 0x0000021DA6A044B0, 16 bytes long.
 Data: <&#224;R&#160;&#166;            > E0 52 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021DA6A04690, 16 bytes long.
 Data: <&#184;R&#160;&#166;            > B8 52 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021DA6A00210, 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 0x0000021DA6A04AF0, 16 bytes long.
 Data: < R&#160;&#166;            > 90 52 A0 A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021DA6A05290, 992 bytes long.
 Data: <&#240;J&#160;&#166;      &#160;&#166;    > F0 4A A0 A6 1D 02 00 00 10 02 A0 A6 1D 02 00 00 
{92} normal block at 0x0000021DA6A00E70, 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 0x0000021DA69FCAF0, 16 bytes long.
 Data: <&#224;&#196;&#158;&#166;            > E0 C4 9E A6 1D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021DA69EC4E0, 40 bytes long.
 Data: <&#240;&#202;&#159;&#166;    p &#160;&#166;    > F0 CA 9F A6 1D 02 00 00 70 0E A0 A6 1D 02 00 00 
{69} normal block at 0x0000021DA69FD270, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 1D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021DA69FD360, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 1D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021DA69FD180, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021DA69FD090, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021DA69FD6D0, 16 bytes long.
 Data: <P   &#246;           > 50 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021DA69FD7C0, 16 bytes long.
 Data: <0   &#246;           > 30 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021DA69FCC30, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021DA69FCF00, 16 bytes long.
 Data: <    &#246;           > 10 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021DA69FCB90, 16 bytes long.
 Data: <p   &#246;           > 70 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021DA69FD400, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 18 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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