Task 38626901

Name JNK1_RE_A05_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-0-6-RND3068_0
Workunit 31576943
Created 24 Apr 2026, 10:34:05 UTC
Sent 24 Apr 2026, 10:39:58 UTC
Report deadline 29 Apr 2026, 10:39:58 UTC
Received 24 Apr 2026, 19:44:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 4 hours 12 min 11 sec
CPU time 4 hours 12 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,037.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.76 MB
Peak swap size 13.04 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
18:37:03 (48696): wrapper (7.9.26016): starting
18:37:03 (48696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A07_0.pdb
QB_A05_A07_0.xml
QB_A05_A07.inpcrd
QB_A05_A07_input.yaml
QB_A05_A07.pdb
QB_A05_A07.prmtop
QB_A05_A07_sys.xml
run.bat
run.sh
18:37:04 (48696): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:37:04 (48696): 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
22:43:51 (48696): C:/Windows/system32/cmd.exe exited; CPU time 15131.906250
22:43:51 (48696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 267498505 bytes.
Dumping objects ->
{3835650} normal block at 0x0000022463A58940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x0000022463A58860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x0000022463A581D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x0000022463A58160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000022461BC5600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835575} normal block at 0x0000022463A0AC80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x0000022461C1E240, 140 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) : {3835561} normal block at 0x0000022461BB9BD0, 8 bytes long.
 Data: <   b$   > 00 00 0E 62 24 02 00 00 
{3834738} normal block at 0x0000022461C1DFD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x0000022461BB9B80, 8 bytes long.
 Data: <&#224;Y&#169;c$   > E0 59 A9 63 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000022461BB1730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000022461BB29C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000022461BC65A0, 16 bytes long.
 Data: < q&#188;a$           > 08 71 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022461BC6140, 16 bytes long.
 Data: <&#224;p&#188;a$           > E0 70 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022461BBFF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000022461BC60A0, 16 bytes long.
 Data: <&#184;p&#188;a$           > B8 70 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022461BC6460, 16 bytes long.
 Data: < p&#188;a$           > 90 70 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022461BC6550, 16 bytes long.
 Data: <hp&#188;a$           > 68 70 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022461BC6280, 16 bytes long.
 Data: <@p&#188;a$           > 40 70 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022461BC5830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000022461BC6050, 16 bytes long.
 Data: <&#248; &#188;a$           > F8 17 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022461BBFF00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000022461BC69B0, 16 bytes long.
 Data: <&#208; &#188;a$           > D0 17 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022461BC6000, 16 bytes long.
 Data: <&#168; &#188;a$           > A8 17 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022461BC5FB0, 16 bytes long.
 Data: <  &#188;a$           > 80 17 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022461BC6500, 16 bytes long.
 Data: <X &#188;a$           > 58 17 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022461BC5F60, 16 bytes long.
 Data: <0 &#188;a$           > 30 17 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022461BC6230, 16 bytes long.
 Data: <  &#188;a$           > 08 17 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022461BC0740, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000022461BC6AF0, 16 bytes long.
 Data: <&#224; &#188;a$           > E0 16 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022461BC16E0, 320 bytes long.
 Data: <&#240;j&#188;a$   @ &#188;a$   > F0 6A BC 61 24 02 00 00 40 07 BC 61 24 02 00 00 
{282} normal block at 0x0000022461BC6870, 16 bytes long.
 Data: < p&#188;a$           > 20 70 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022461BC60F0, 16 bytes long.
 Data: <&#248;o&#188;a$           > F8 6F BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022461BBFE40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000022461BC5EC0, 16 bytes long.
 Data: <&#208;o&#188;a$           > D0 6F BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022461BBFD80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000022461BC5F10, 16 bytes long.
 Data: < o&#188;a$           > 18 6F BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022461BC6BE0, 16 bytes long.
 Data: <&#240;n&#188;a$           > F0 6E BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022461BC6D20, 16 bytes long.
 Data: <&#200;n&#188;a$           > C8 6E BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022461BC6CD0, 16 bytes long.
 Data: <&#160;n&#188;a$           > A0 6E BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022461BC6A50, 16 bytes long.
 Data: <xn&#188;a$           > 78 6E BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022461BC6690, 16 bytes long.
 Data: <Pn&#188;a$           > 50 6E BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022461BC5E70, 16 bytes long.
 Data: < R&#188;a$           > 10 52 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022461BC5210, 40 bytes long.
 Data: <p^&#188;a$    &#172;&#160;c$   > 70 5E BC 61 24 02 00 00 80 AC A0 63 24 02 00 00 
{268} normal block at 0x0000022461BC61E0, 16 bytes long.
 Data: <0n&#188;a$           > 30 6E BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022461BC6410, 16 bytes long.
 Data: < n&#188;a$           > 08 6E BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022461BC0620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000022461BC5E20, 16 bytes long.
 Data: <&#224;m&#188;a$           > E0 6D BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022461BC6DE0, 992 bytes long.
 Data: < ^&#188;a$     &#188;a$   > 20 5E BC 61 24 02 00 00 20 06 BC 61 24 02 00 00 
{100} normal block at 0x0000022461BBFEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000022461BB9A90, 16 bytes long.
 Data: < U&#188;a$           > 20 55 BC 61 24 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000022461BC5520, 40 bytes long.
 Data: < &#154;&#187;a$   &#160;&#254;&#187;a$   > 90 9A BB 61 24 02 00 00 A0 FE BB 61 24 02 00 00 
{77} normal block at 0x0000022461BB9CC0, 16 bytes long.
 Data: < &#234;&#139;&#235;&#247;           > 80 EA 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000022461BB98B0, 16 bytes long.
 Data: <@&#233;&#139;&#235;&#247;           > 40 E9 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000022461BB94A0, 16 bytes long.
 Data: <&#248;W &#235;&#247;           > F8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022461BBA080, 16 bytes long.
 Data: <&#216;W &#235;&#247;           > D8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022461BB97C0, 16 bytes long.
 Data: <P  &#235;&#247;           > 50 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022461BBA170, 16 bytes long.
 Data: <0  &#235;&#247;           > 30 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022461BBA350, 16 bytes long.
 Data: <&#224;  &#235;&#247;           > E0 02 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022461BBA3A0, 16 bytes long.
 Data: <   &#235;&#247;           > 10 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022461BBA1C0, 16 bytes long.
 Data: <p  &#235;&#247;           > 70 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022461BBA300, 16 bytes long.
 Data: < &#192;&#134;&#235;&#247;           > 18 C0 86 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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