Task 38636108

Name JNK1_RE_A18_A12_r0_2-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-5-6-RND0546_0
Workunit 31584410
Created 28 Apr 2026, 23:27:38 UTC
Sent 28 Apr 2026, 23:27:42 UTC
Report deadline 3 May 2026, 23:27:42 UTC
Received 29 Apr 2026, 20:16:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 4 hours 48 min 34 sec
CPU time 4 hours 43 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.74 MB
Peak swap size 13.06 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:35:22 (7888): wrapper (7.9.26016): starting
16:35:22 (7888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
16:35:24 (7888): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:35:24 (7888): 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:\Boinc\004\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:\Boinc\004\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
22:14:59 (7888): C:/Windows/system32/cmd.exe exited; CPU time 16988.218750
22:14:59 (7888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 640533271 bytes.
Dumping objects ->
{3835645} normal block at 0x000001AA50214E10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835634} normal block at 0x000001AA520214F0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835623} normal block at 0x000001AA52021BB0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835612} normal block at 0x000001AA52021FD0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835601} normal block at 0x000001AA520219D0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835570} normal block at 0x000001AA50214BE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835559} normal block at 0x000001AA50279F30, 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) : {3835556} normal block at 0x000001AA5020CEE0, 8 bytes long.
 Data: <   P&#170;   > 00 00 19 50 AA 01 00 00 
{3834731} normal block at 0x000001AA502797E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001AA5020DD90, 8 bytes long.
 Data: <p&#215; P&#170;   > 70 D7 1F 50 AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001AA502016A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001AA502018F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001AA50215B10, 16 bytes long.
 Data: <xf!P&#170;           > 78 66 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001AA502160B0, 16 bytes long.
 Data: <Pf!P&#170;           > 50 66 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AA50210B00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001AA50216060, 16 bytes long.
 Data: <(f!P&#170;           > 28 66 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AA50215430, 16 bytes long.
 Data: < f!P&#170;           > 00 66 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AA50215AC0, 16 bytes long.
 Data: <&#216;e!P&#170;           > D8 65 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AA50215A20, 16 bytes long.
 Data: <&#176;e!P&#170;           > B0 65 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AA502148D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001AA502161A0, 16 bytes long.
 Data: <&#200;&#242; P&#170;           > C8 F2 1F 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AA502116A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001AA502159D0, 16 bytes long.
 Data: <&#160;&#242; P&#170;           > A0 F2 1F 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA50215D40, 16 bytes long.
 Data: <x&#242; P&#170;           > 78 F2 1F 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AA50215930, 16 bytes long.
 Data: <P&#242; P&#170;           > 50 F2 1F 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AA50215660, 16 bytes long.
 Data: <(&#242; P&#170;           > 28 F2 1F 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AA50215980, 16 bytes long.
 Data: < &#242; P&#170;           > 00 F2 1F 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AA50215ED0, 16 bytes long.
 Data: <&#216;&#241; P&#170;           > D8 F1 1F 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AA50210C20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001AA50215390, 16 bytes long.
 Data: <&#176;&#241; P&#170;           > B0 F1 1F 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA501FF1B0, 320 bytes long.
 Data: < S!P&#170;     !P&#170;   > 90 53 21 50 AA 01 00 00 20 0C 21 50 AA 01 00 00 
{279} normal block at 0x000001AA502158E0, 16 bytes long.
 Data: < e!P&#170;           > 90 65 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AA50215C50, 16 bytes long.
 Data: <he!P&#170;           > 68 65 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA50211640, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001AA50216010, 16 bytes long.
 Data: <@e!P&#170;           > 40 65 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AA502115E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001AA50215890, 16 bytes long.
 Data: < d!P&#170;           > 88 64 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA50215FC0, 16 bytes long.
 Data: <`d!P&#170;           > 60 64 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AA50215610, 16 bytes long.
 Data: <8d!P&#170;           > 38 64 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA50215700, 16 bytes long.
 Data: < d!P&#170;           > 10 64 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AA50215E80, 16 bytes long.
 Data: <&#232;c!P&#170;           > E8 63 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AA50215840, 16 bytes long.
 Data: <&#192;c!P&#170;           > C0 63 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AA50215F70, 16 bytes long.
 Data: <PL!P&#170;           > 50 4C 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA50214C50, 40 bytes long.
 Data: <p_!P&#170;   &#224;K!P&#170;   > 70 5F 21 50 AA 01 00 00 E0 4B 21 50 AA 01 00 00 
{265} normal block at 0x000001AA50215B60, 16 bytes long.
 Data: <&#160;c!P&#170;           > A0 63 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA502156B0, 16 bytes long.
 Data: <xc!P&#170;           > 78 63 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AA50211580, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001AA502157A0, 16 bytes long.
 Data: <Pc!P&#170;           > 50 63 21 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AA50216350, 992 bytes long.
 Data: <&#160;W!P&#170;     !P&#170;   > A0 57 21 50 AA 01 00 00 80 15 21 50 AA 01 00 00 
{97} normal block at 0x000001AA50211280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001AA5020D660, 16 bytes long.
 Data: <`&#229; P&#170;           > 60 E5 1F 50 AA 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001AA501FE560, 40 bytes long.
 Data: <`&#214; P&#170;     !P&#170;   > 60 D6 20 50 AA 01 00 00 80 12 21 50 AA 01 00 00 
{74} normal block at 0x000001AA5020D890, 16 bytes long.
 Data: < &#234;d&#222;&#246;           > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001AA5020CFD0, 16 bytes long.
 Data: <@&#233;d&#222;&#246;           > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001AA5020DA70, 16 bytes long.
 Data: <&#248;Wa&#222;&#246;           > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AA5020D7F0, 16 bytes long.
 Data: <&#216;Wa&#222;&#246;           > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AA5020D200, 16 bytes long.
 Data: <P a&#222;&#246;           > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AA5020D070, 16 bytes long.
 Data: <0 a&#222;&#246;           > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AA5020DC00, 16 bytes long.
 Data: <&#224; a&#222;&#246;           > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AA5020D750, 16 bytes long.
 Data: <  a&#222;&#246;           > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AA5020D700, 16 bytes long.
 Data: <p a&#222;&#246;           > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AA5020DA20, 16 bytes long.
 Data: < &#192;_&#222;&#246;           > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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