Task 38584549

Name JNK1_A30_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND6393_0
Workunit 31548102
Created 17 Dec 2025, 18:06:51 UTC
Sent 17 Dec 2025, 18:06:58 UTC
Report deadline 22 Dec 2025, 18:06:58 UTC
Received 17 Dec 2025, 21:21:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622169
Run time 2 hours 48 min 10 sec
CPU time 2 hours 48 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.40 MB
Peak swap size 13.01 GB
Peak disk usage 3.54 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:35:54 (49184): wrapper (7.9.26016): starting
19:35:54 (49184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A37_0.pdb
QB_A30_A37_0.xml
QB_A30_A37_equil.pdb
QB_A30_A37.inpcrd
QB_A30_A37_input.yaml
QB_A30_A37_mdlambda.pdb
QB_A30_A37_min.pdb
QB_A30_A37_npt.pdb
QB_A30_A37_out_merged_nowater.pdb
QB_A30_A37.pdb
QB_A30_A37.prmtop
QB_A30_A37_sys.xml
QB_A30_A37_therm.pdb
run.bat
run.sh
19:35:55 (49184): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:35:55 (49184): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:20:45 (49184): C:/Windows/system32/cmd.exe exited; CPU time 10090.812500
22:20:45 (49184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 206133023 bytes.
Dumping objects ->
{3835568} normal block at 0x0000021C1C01C520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x0000021C1C01C3D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000021C1C01B9C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x0000021C1C01C130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x0000021C1C01BF70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x0000021C1DC899A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000021C1C05CB30, 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) : {3835479} normal block at 0x0000021C1BFEB300, 8 bytes long.
 Data: <  W     > 00 00 57 1C 1C 02 00 00 
{3834701} normal block at 0x0000021C1C05CE70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000021C1BFEB8A0, 8 bytes long.
 Data: <`z&#209;     > 60 7A D1 1D 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000021C1BFF8B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000021C1BFDCB00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000021C1BFF6540, 16 bytes long.
 Data: <&#216;t&#255;             > D8 74 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021C1BFF67C0, 16 bytes long.
 Data: <&#176;t&#255;             > B0 74 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021C1BFF0A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000021C1BFF6C20, 16 bytes long.
 Data: < t&#255;             > 88 74 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021C1BFF6090, 16 bytes long.
 Data: <`t&#255;             > 60 74 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021C1BFF6E50, 16 bytes long.
 Data: <8t&#255;             > 38 74 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021C1BFF6BD0, 16 bytes long.
 Data: < t&#255;             > 10 74 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C1BFF45C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000021C1BFF6770, 16 bytes long.
 Data: <( &#255;             > 28 1A FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021C1BFF0010, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000021C1BFF6720, 16 bytes long.
 Data: <  &#255;             > 00 1A FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021C1BFF6E00, 16 bytes long.
 Data: <&#216; &#255;             > D8 19 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C1BFF6DB0, 16 bytes long.
 Data: <&#176; &#255;             > B0 19 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C1BFF6900, 16 bytes long.
 Data: <  &#255;             > 88 19 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C1BFF65E0, 16 bytes long.
 Data: <` &#255;             > 60 19 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021C1BFF6A90, 16 bytes long.
 Data: <8 &#255;             > 38 19 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C1BFF0730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000021C1BFF6F40, 16 bytes long.
 Data: <  &#255;             > 10 19 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021C1BFF1910, 320 bytes long.
 Data: <@o&#255;     0 &#255;     > 40 6F FF 1B 1C 02 00 00 30 07 FF 1B 1C 02 00 00 
{280} normal block at 0x0000021C1BFF63B0, 16 bytes long.
 Data: <&#240;s&#255;             > F0 73 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021C1BFF6C70, 16 bytes long.
 Data: <&#200;s&#255;             > C8 73 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C1BFF09D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000021C1BFF6AE0, 16 bytes long.
 Data: <&#160;s&#255;             > A0 73 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021C1BFF04F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000021C1BFF66D0, 16 bytes long.
 Data: <&#232;r&#255;             > E8 72 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021C1BFF6D60, 16 bytes long.
 Data: <&#192;r&#255;             > C0 72 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C1BFF6040, 16 bytes long.
 Data: < r&#255;             > 98 72 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C1BFF6630, 16 bytes long.
 Data: <pr&#255;             > 70 72 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C1BFF6680, 16 bytes long.
 Data: <Hr&#255;             > 48 72 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C1BFF68B0, 16 bytes long.
 Data: < r&#255;             > 20 72 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C1BFF64A0, 16 bytes long.
 Data: <PL&#255;             > 50 4C FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C1BFF4C50, 40 bytes long.
 Data: <&#160;d&#255;     &#160; &#200;     > A0 64 FF 1B 1C 02 00 00 A0 99 C8 1D 1C 02 00 00 
{266} normal block at 0x0000021C1BFF6590, 16 bytes long.
 Data: < r&#255;             > 00 72 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021C1BFF69F0, 16 bytes long.
 Data: <&#216;q&#255;             > D8 71 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C1BFF05B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000021C1BFF6D10, 16 bytes long.
 Data: <&#176;q&#255;             > B0 71 FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021C1BFF71B0, 992 bytes long.
 Data: < m&#255;     &#176; &#255;     > 10 6D FF 1B 1C 02 00 00 B0 05 FF 1B 1C 02 00 00 
{98} normal block at 0x0000021C1BFEFD10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000021C1BFEB9E0, 16 bytes long.
 Data: < K&#255;             > 00 4B FF 1B 1C 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000021C1BFF4B00, 40 bytes long.
 Data: <&#224;&#185;&#254;      &#253;&#254;     > E0 B9 FE 1B 1C 02 00 00 10 FD FE 1B 1C 02 00 00 
{75} normal block at 0x0000021C1BFEB7B0, 16 bytes long.
 Data: < &#234;B&#172;&#246;           > 80 EA 42 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021C1BFEAF40, 16 bytes long.
 Data: <@&#233;B&#172;&#246;           > 40 E9 42 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021C1BFEB1C0, 16 bytes long.
 Data: <&#248;W?&#172;&#246;           > F8 57 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021C1BFEB0D0, 16 bytes long.
 Data: <&#216;W?&#172;&#246;           > D8 57 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021C1BFEB800, 16 bytes long.
 Data: <P ?&#172;&#246;           > 50 04 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021C1BFEAEF0, 16 bytes long.
 Data: <0 ?&#172;&#246;           > 30 04 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021C1BFEAE00, 16 bytes long.
 Data: <&#224; ?&#172;&#246;           > E0 02 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C1BFEBB70, 16 bytes long.
 Data: <  ?&#172;&#246;           > 10 04 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C1BFEB670, 16 bytes long.
 Data: <p ?&#172;&#246;           > 70 04 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C1BFEBB20, 16 bytes long.
 Data: < &#192;=&#172;&#246;           > 18 C0 3D AC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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