Task 38628384

Name JNK1_RE_A15_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-1-6-RND5243_1
Workunit 31577962
Created 24 Apr 2026, 18:15:40 UTC
Sent 24 Apr 2026, 18:16:56 UTC
Report deadline 29 Apr 2026, 18:16:56 UTC
Received 25 Apr 2026, 2:53:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650843
Run time 4 hours 30 min 56 sec
CPU time 4 hours 30 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,187.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.59 MB
Peak swap size 8.39 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:22:48 (2772): wrapper (7.9.26016): starting
18:22:48 (2772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A14_0.pdb
QB_A15_A14_0.xml
QB_A15_A14.inpcrd
QB_A15_A14_input.yaml
QB_A15_A14.pdb
QB_A15_A14.prmtop
QB_A15_A14_sys.xml
run.bat
run.sh
18:22:49 (2772): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:22:49 (2772): 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
22:52:51 (2772): C:/Windows/system32/cmd.exe exited; CPU time 16256.796875
22:52:51 (2772): 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: 256227521 bytes.
Dumping objects ->
{3835227} normal block at 0x000001CCB80AC8D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001CCB8086D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001CCB8086970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x000001CCB8086B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001CCB8086BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x000001CCB9D8BCD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x000001CCB9DA0270, 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) : {3835138} normal block at 0x000001CCB807F000, 8 bytes long.
 Data: <  I&#184;&#204;   > 00 00 49 B8 CC 01 00 00 
{3834545} normal block at 0x000001CCB9DA0ED0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001CCB807F910, 8 bytes long.
 Data: <&#160;&#213; &#184;&#204;   > A0 D5 06 B8 CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CCB80714F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CCB8072BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001CCB8087080, 16 bytes long.
 Data: <&#200;&#132; &#184;&#204;           > C8 84 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CCB8087AD0, 16 bytes long.
 Data: <&#160;&#132; &#184;&#204;           > A0 84 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CCB8082A80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CCB8087260, 16 bytes long.
 Data: <x&#132; &#184;&#204;           > 78 84 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CCB8087760, 16 bytes long.
 Data: <P&#132; &#184;&#204;           > 50 84 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CCB8087CB0, 16 bytes long.
 Data: <(&#132; &#184;&#204;           > 28 84 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CCB8087710, 16 bytes long.
 Data: < &#132; &#184;&#204;           > 00 84 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CCB8086C80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001CCB80878A0, 16 bytes long.
 Data: <&#184;  &#184;&#204;           > B8 13 07 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CCB8083260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001CCB8087A80, 16 bytes long.
 Data: <   &#184;&#204;           > 90 13 07 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CCB8087030, 16 bytes long.
 Data: <h  &#184;&#204;           > 68 13 07 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CCB8087990, 16 bytes long.
 Data: <@  &#184;&#204;           > 40 13 07 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CCB8087170, 16 bytes long.
 Data: <   &#184;&#204;           > 18 13 07 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CCB8087490, 16 bytes long.
 Data: <&#240;  &#184;&#204;           > F0 12 07 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CCB8087670, 16 bytes long.
 Data: <&#200;  &#184;&#204;           > C8 12 07 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CCB8082AE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001CCB80873F0, 16 bytes long.
 Data: <&#160;  &#184;&#204;           > A0 12 07 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CCB80712A0, 320 bytes long.
 Data: <&#240;s &#184;&#204;   &#224;* &#184;&#204;   > F0 73 08 B8 CC 01 00 00 E0 2A 08 B8 CC 01 00 00 
{277} normal block at 0x000001CCB8087EE0, 16 bytes long.
 Data: <&#224;&#131; &#184;&#204;           > E0 83 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CCB8087940, 16 bytes long.
 Data: <&#184;&#131; &#184;&#204;           > B8 83 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CCB8082A20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001CCB80871C0, 16 bytes long.
 Data: < &#131; &#184;&#204;           > 90 83 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CCB8083620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001CCB8087F30, 16 bytes long.
 Data: <&#216;&#130; &#184;&#204;           > D8 82 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CCB8087800, 16 bytes long.
 Data: <&#176;&#130; &#184;&#204;           > B0 82 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CCB8087210, 16 bytes long.
 Data: < &#130; &#184;&#204;           > 88 82 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CCB80873A0, 16 bytes long.
 Data: <`&#130; &#184;&#204;           > 60 82 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CCB8087DA0, 16 bytes long.
 Data: <8&#130; &#184;&#204;           > 38 82 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CCB80872B0, 16 bytes long.
 Data: < &#130; &#184;&#204;           > 10 82 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CCB8087E40, 16 bytes long.
 Data: < l &#184;&#204;           > 10 6C 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CCB8086C10, 40 bytes long.
 Data: <@~ &#184;&#204;   &#208;&#188;&#216;&#185;&#204;   > 40 7E 08 B8 CC 01 00 00 D0 BC D8 B9 CC 01 00 00 
{263} normal block at 0x000001CCB8087E90, 16 bytes long.
 Data: <&#240;  &#184;&#204;           > F0 81 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CCB8087530, 16 bytes long.
 Data: <&#200;  &#184;&#204;           > C8 81 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CCB8083080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001CCB8087620, 16 bytes long.
 Data: <&#160;  &#184;&#204;           > A0 81 08 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CCB80881A0, 992 bytes long.
 Data: < v &#184;&#204;    0 &#184;&#204;   > 20 76 08 B8 CC 01 00 00 80 30 08 B8 CC 01 00 00 
{95} normal block at 0x000001CCB8082B40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001CCB807ED80, 16 bytes long.
 Data: <P  &#184;&#204;           > 50 00 07 B8 CC 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CCB8070050, 40 bytes long.
 Data: < &#237; &#184;&#204;   @+ &#184;&#204;   > 80 ED 07 B8 CC 01 00 00 40 2B 08 B8 CC 01 00 00 
{72} normal block at 0x000001CCB807EF10, 16 bytes long.
 Data: < &#234;&#164;|&#246;           > 80 EA A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CCB807EC40, 16 bytes long.
 Data: <@&#233;&#164;|&#246;           > 40 E9 A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CCB807F730, 16 bytes long.
 Data: <&#248;W&#161;|&#246;           > F8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CCB807F870, 16 bytes long.
 Data: <&#216;W&#161;|&#246;           > D8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CCB807F0F0, 16 bytes long.
 Data: <P &#161;|&#246;           > 50 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CCB807ED30, 16 bytes long.
 Data: <0 &#161;|&#246;           > 30 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CCB807F9B0, 16 bytes long.
 Data: <&#224; &#161;|&#246;           > E0 02 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CCB807F140, 16 bytes long.
 Data: <  &#161;|&#246;           > 10 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CCB807EEC0, 16 bytes long.
 Data: <p &#161;|&#246;           > 70 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CCB807EE70, 16 bytes long.
 Data: < &#192;&#159;|&#246;           > 18 C0 9F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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