Task 38599429

Name p38_A27_A14_r0_4-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND8558_5
Workunit 31553934
Created 8 Apr 2026, 17:46:50 UTC
Sent 8 Apr 2026, 17:47:10 UTC
Report deadline 13 Apr 2026, 17:47:10 UTC
Received 9 Apr 2026, 16:45:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 7 hours 4 min 19 sec
CPU time 7 hours 4 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,881.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.91 MB
Peak swap size 6.80 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:47:08 (11468): wrapper (7.9.26016): starting
02:47:08 (11468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
02:47:09 (11468): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:47:09 (11468): 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
09:44:38 (11468): C:/Windows/system32/cmd.exe exited; CPU time 25459.984375
09:44:38 (11468): 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: 433908671 bytes.
Dumping objects ->
{3835468} normal block at 0x000001F543A337B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000001F543A335F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000001F543A34000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x000001F543A05730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001F543A056C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x000001F545619BB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001F54562F580, 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) : {3835379} normal block at 0x000001F5439FD710, 8 bytes long.
 Data: <  &#156;C&#245;   > 00 00 9C 43 F5 01 00 00 
{3834659} normal block at 0x000001F54562F790, 102 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 0x000001F5439FDE40, 8 bytes long.
 Data: <PZjE&#245;   > 50 5A 6A 45 F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F5439F1030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F5439F1DA0, 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 0x000001F543A06310, 16 bytes long.
 Data: < p&#160;C&#245;           > 08 70 A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F543A05E10, 16 bytes long.
 Data: <&#224;o&#160;C&#245;           > E0 6F A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F5439FFBC0, 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 0x000001F543A06860, 16 bytes long.
 Data: <&#184;o&#160;C&#245;           > B8 6F A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F543A05DC0, 16 bytes long.
 Data: < o&#160;C&#245;           > 90 6F A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F543A06720, 16 bytes long.
 Data: <ho&#160;C&#245;           > 68 6F A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F543A05FF0, 16 bytes long.
 Data: <@o&#160;C&#245;           > 40 6F A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F543A05420, 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 0x000001F543A06BD0, 16 bytes long.
 Data: <8 &#159;C&#245;           > 38 0B 9F 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F5439FFD40, 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 0x000001F543A067C0, 16 bytes long.
 Data: <  &#159;C&#245;           > 10 0B 9F 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F543A06090, 16 bytes long.
 Data: <&#232; &#159;C&#245;           > E8 0A 9F 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F543A05F50, 16 bytes long.
 Data: <&#192; &#159;C&#245;           > C0 0A 9F 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F543A06B80, 16 bytes long.
 Data: <  &#159;C&#245;           > 98 0A 9F 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F543A06AE0, 16 bytes long.
 Data: <p &#159;C&#245;           > 70 0A 9F 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F543A06950, 16 bytes long.
 Data: <H &#159;C&#245;           > 48 0A 9F 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5439FFF20, 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 0x000001F543A06590, 16 bytes long.
 Data: <  &#159;C&#245;           > 20 0A 9F 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F5439F0A20, 320 bytes long.
 Data: < e&#160;C&#245;    &#255;&#159;C&#245;   > 90 65 A0 43 F5 01 00 00 20 FF 9F 43 F5 01 00 00 
{279} normal block at 0x000001F543A05F00, 16 bytes long.
 Data: < o&#160;C&#245;           > 20 6F A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F543A062C0, 16 bytes long.
 Data: <&#248;n&#160;C&#245;           > F8 6E A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F543A00160, 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 0x000001F543A06810, 16 bytes long.
 Data: <&#208;n&#160;C&#245;           > D0 6E A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F543A00520, 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 0x000001F543A06A90, 16 bytes long.
 Data: < n&#160;C&#245;           > 18 6E A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F543A06A40, 16 bytes long.
 Data: <&#240;m&#160;C&#245;           > F0 6D A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F543A06B30, 16 bytes long.
 Data: <&#200;m&#160;C&#245;           > C8 6D A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F543A063B0, 16 bytes long.
 Data: <&#160;m&#160;C&#245;           > A0 6D A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F543A060E0, 16 bytes long.
 Data: <xm&#160;C&#245;           > 78 6D A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F543A05EB0, 16 bytes long.
 Data: <Pm&#160;C&#245;           > 50 6D A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F543A06270, 16 bytes long.
 Data: <&#208;R&#160;C&#245;           > D0 52 A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F543A052D0, 40 bytes long.
 Data: <pb&#160;C&#245;   &#176;&#155;aE&#245;   > 70 62 A0 43 F5 01 00 00 B0 9B 61 45 F5 01 00 00 
{265} normal block at 0x000001F543A06220, 16 bytes long.
 Data: <0m&#160;C&#245;           > 30 6D A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F543A069F0, 16 bytes long.
 Data: < m&#160;C&#245;           > 08 6D A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F543A004C0, 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 0x000001F543A05E60, 16 bytes long.
 Data: <&#224;l&#160;C&#245;           > E0 6C A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F543A06CE0, 992 bytes long.
 Data: <`^&#160;C&#245;   &#192; &#160;C&#245;   > 60 5E A0 43 F5 01 00 00 C0 04 A0 43 F5 01 00 00 
{97} normal block at 0x000001F543A00640, 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 0x000001F5439FE250, 16 bytes long.
 Data: <@S&#160;C&#245;           > 40 53 A0 43 F5 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F543A05340, 40 bytes long.
 Data: <P&#226;&#159;C&#245;   @ &#160;C&#245;   > 50 E2 9F 43 F5 01 00 00 40 06 A0 43 F5 01 00 00 
{74} normal block at 0x000001F5439FE0C0, 16 bytes long.
 Data: < &#234;%k&#247;           > 80 EA 25 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F5439FDC10, 16 bytes long.
 Data: <@&#233;%k&#247;           > 40 E9 25 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F5439FD800, 16 bytes long.
 Data: <&#248;W"k&#247;           > F8 57 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F5439FE2F0, 16 bytes long.
 Data: <&#216;W"k&#247;           > D8 57 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F5439FDBC0, 16 bytes long.
 Data: <P "k&#247;           > 50 04 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F5439FE4D0, 16 bytes long.
 Data: <0 "k&#247;           > 30 04 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F5439FE160, 16 bytes long.
 Data: <&#224; "k&#247;           > E0 02 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F5439FDC60, 16 bytes long.
 Data: <  "k&#247;           > 10 04 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F5439FD9E0, 16 bytes long.
 Data: <p "k&#247;           > 70 04 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F5439FE480, 16 bytes long.
 Data: < &#192; k&#247;           > 18 C0 20 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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