Task 38627285

Name JNK1_RE_A13_A14_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1_RE-0-6-RND2714_1
Workunit 31576975
Created 24 Apr 2026, 11:40:48 UTC
Sent 24 Apr 2026, 11:57:45 UTC
Report deadline 29 Apr 2026, 11:57:45 UTC
Received 24 Apr 2026, 16:31:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 4 hours 33 min 44 sec
CPU time 4 hours 36 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,984.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.98 MB
Peak swap size 12.81 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:58:48 (40676): wrapper (7.9.26016): starting
07:58:48 (40676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A14_0.pdb
QB_A13_A14_0.xml
QB_A13_A14.inpcrd
QB_A13_A14_input.yaml
QB_A13_A14.pdb
QB_A13_A14.prmtop
QB_A13_A14_sys.xml
run.bat
run.sh
07:58:49 (40676): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:58:49 (40676): 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\25\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\25\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
12:30:55 (40676): C:/Windows/system32/cmd.exe exited; CPU time 16567.796875
12:30:55 (40676): 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: 371757453 bytes.
Dumping objects ->
{3835580} normal block at 0x000001B93E00DAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000001B93E00DE30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001B93C2E4840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x000001B93C2E4760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001B93C2E4AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x000001B93E057280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000001B93E06E3C0, 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) : {3835491} normal block at 0x000001B93C2DD1F0, 8 bytes long.
 Data: <  |<&#185;   > 00 00 7C 3C B9 01 00 00 
{3834701} normal block at 0x000001B93E06E680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001B93C2DD9C0, 8 bytes long.
 Data: <07 >&#185;   > 30 37 0B 3E B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B93C2D0980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B93C2D2370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001B93C2E5370, 16 bytes long.
 Data: <Xf.<&#185;           > 58 66 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B93C2E58C0, 16 bytes long.
 Data: <0f.<&#185;           > 30 66 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B93C2E1680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001B93C2E6220, 16 bytes long.
 Data: < f.<&#185;           > 08 66 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B93C2E62C0, 16 bytes long.
 Data: <&#224;e.<&#185;           > E0 65 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B93C2E6130, 16 bytes long.
 Data: <&#184;e.<&#185;           > B8 65 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B93C2E60E0, 16 bytes long.
 Data: < e.<&#185;           > 90 65 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B93C2E48B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001B93C2E5B40, 16 bytes long.
 Data: <&#200;&#236;,<&#185;           > C8 EC 2C 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B93C2E11A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001B93C2E6090, 16 bytes long.
 Data: <&#160;&#236;,<&#185;           > A0 EC 2C 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B93C2E5A50, 16 bytes long.
 Data: <x&#236;,<&#185;           > 78 EC 2C 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B93C2E5AF0, 16 bytes long.
 Data: <P&#236;,<&#185;           > 50 EC 2C 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B93C2E5640, 16 bytes long.
 Data: <(&#236;,<&#185;           > 28 EC 2C 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B93C2E5F00, 16 bytes long.
 Data: < &#236;,<&#185;           > 00 EC 2C 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B93C2E5960, 16 bytes long.
 Data: <&#216;&#235;,<&#185;           > D8 EB 2C 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B93C2E1260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001B93C2E56E0, 16 bytes long.
 Data: <&#176;&#235;,<&#185;           > B0 EB 2C 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B93C2CEBB0, 320 bytes long.
 Data: <&#224;V.<&#185;   ` .<&#185;   > E0 56 2E 3C B9 01 00 00 60 12 2E 3C B9 01 00 00 
{273} normal block at 0x000001B93C2E5AA0, 16 bytes long.
 Data: <pe.<&#185;           > 70 65 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B93C2E5E10, 16 bytes long.
 Data: <He.<&#185;           > 48 65 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B93C2E0C60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001B93C2E5550, 16 bytes long.
 Data: < e.<&#185;           > 20 65 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B93C2E1620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001B93C2E5730, 16 bytes long.
 Data: <hd.<&#185;           > 68 64 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B93C2E5C30, 16 bytes long.
 Data: <@d.<&#185;           > 40 64 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B93C2E6270, 16 bytes long.
 Data: < d.<&#185;           > 18 64 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B93C2E6040, 16 bytes long.
 Data: <&#240;c.<&#185;           > F0 63 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B93C2E5DC0, 16 bytes long.
 Data: <&#200;c.<&#185;           > C8 63 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B93C2E5A00, 16 bytes long.
 Data: <&#160;c.<&#185;           > A0 63 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B93C2E61D0, 16 bytes long.
 Data: <&#160;L.<&#185;           > A0 4C 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B93C2E4CA0, 40 bytes long.
 Data: <&#208;a.<&#185;    r >&#185;   > D0 61 2E 3C B9 01 00 00 80 72 05 3E B9 01 00 00 
{259} normal block at 0x000001B93C2E5500, 16 bytes long.
 Data: < c.<&#185;           > 80 63 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B93C2E5910, 16 bytes long.
 Data: <Xc.<&#185;           > 58 63 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B93C2E1740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001B93C2E54B0, 16 bytes long.
 Data: <0c.<&#185;           > 30 63 2E 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B93C2E6330, 992 bytes long.
 Data: <&#176;T.<&#185;   @ .<&#185;   > B0 54 2E 3C B9 01 00 00 40 17 2E 3C B9 01 00 00 
{91} normal block at 0x000001B93C2E0DE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001B93C2DD970, 16 bytes long.
 Data: <  -<&#185;           > 20 02 2D 3C B9 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B93C2D0220, 40 bytes long.
 Data: <p&#217;-<&#185;   &#224; .<&#185;   > 70 D9 2D 3C B9 01 00 00 E0 0D 2E 3C B9 01 00 00 
{68} normal block at 0x000001B93C2DD600, 16 bytes long.
 Data: < &#234;&#220;q&#246;           > 80 EA DC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B93C2DDE20, 16 bytes long.
 Data: <@&#233;&#220;q&#246;           > 40 E9 DC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B93C2DD0B0, 16 bytes long.
 Data: <&#248;W&#217;q&#246;           > F8 57 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B93C2DD740, 16 bytes long.
 Data: <&#216;W&#217;q&#246;           > D8 57 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B93C2DD420, 16 bytes long.
 Data: <P &#217;q&#246;           > 50 04 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B93C2DD8D0, 16 bytes long.
 Data: <0 &#217;q&#246;           > 30 04 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B93C2DD5B0, 16 bytes long.
 Data: <&#224; &#217;q&#246;           > E0 02 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B93C2DD6A0, 16 bytes long.
 Data: <  &#217;q&#246;           > 10 04 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B93C2DDDD0, 16 bytes long.
 Data: <p &#217;q&#246;           > 70 04 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B93C2DD380, 16 bytes long.
 Data: < &#192;&#215;q&#246;           > 18 C0 D7 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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