Task 38618148

Name hif2a_A04_A40_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND9316_0
Workunit 31569692
Created 18 Apr 2026, 10:24:08 UTC
Sent 18 Apr 2026, 10:24:21 UTC
Report deadline 23 Apr 2026, 10:24:21 UTC
Received 19 Apr 2026, 9:59:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 6 hours 27 min 25 sec
CPU time 5 hours 52 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,340.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.49 MB
Peak swap size 8.06 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:34:05 (13740): wrapper (7.9.26016): starting
20:34:05 (13740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A40_0.pdb
QB_A04_A40_0.xml
QB_A04_A40.inpcrd
QB_A04_A40_input.yaml
QB_A04_A40.pdb
QB_A04_A40.prmtop
QB_A04_A40_sys.xml
run.bat
run.sh
20:34:06 (13740): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:34:06 (13740): 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
02:59:24 (13740): C:/Windows/system32/cmd.exe exited; CPU time 21178.140625
02:59:24 (13740): 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: 406199595 bytes.
Dumping objects ->
{3835460} normal block at 0x000001FD975356A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x000001FD97534C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000001FD97534D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x000001FD958253B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x000001FD95825340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x000001FD974D5EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x000001FD974EF380, 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) : {3835371} normal block at 0x000001FD9581E200, 8 bytes long.
 Data: <  {&#149;&#253;   > 00 00 7B 95 FD 01 00 00 
{3834656} normal block at 0x000001FD974EF6F0, 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 0x000001FD9581DE40, 8 bytes long.
 Data: < XV&#151;&#253;   > 90 58 56 97 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001FD95821D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FD95816F20, 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 0x000001FD95826390, 16 bytes long.
 Data: < s&#130;&#149;&#253;           > 08 73 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FD95826B10, 16 bytes long.
 Data: <&#224;r&#130;&#149;&#253;           > E0 72 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FD958202B0, 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 0x000001FD95826840, 16 bytes long.
 Data: <&#184;r&#130;&#149;&#253;           > B8 72 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FD95826AC0, 16 bytes long.
 Data: < r&#130;&#149;&#253;           > 90 72 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FD95826340, 16 bytes long.
 Data: <hr&#130;&#149;&#253;           > 68 72 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD958262F0, 16 bytes long.
 Data: <@r&#130;&#149;&#253;           > 40 72 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD95825730, 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 0x000001FD958262A0, 16 bytes long.
 Data: <&#248;&#247; &#149;&#253;           > F8 F7 80 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FD9581F950, 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 0x000001FD95826A70, 16 bytes long.
 Data: <&#208;&#247; &#149;&#253;           > D0 F7 80 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD95826610, 16 bytes long.
 Data: <&#168;&#247; &#149;&#253;           > A8 F7 80 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FD958265C0, 16 bytes long.
 Data: < &#247; &#149;&#253;           > 80 F7 80 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD95826A20, 16 bytes long.
 Data: <X&#247; &#149;&#253;           > 58 F7 80 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD95826930, 16 bytes long.
 Data: <0&#247; &#149;&#253;           > 30 F7 80 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FD95826070, 16 bytes long.
 Data: < &#247; &#149;&#253;           > 08 F7 80 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD9581FBF0, 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 0x000001FD95826E80, 16 bytes long.
 Data: <&#224;&#246; &#149;&#253;           > E0 F6 80 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD9580F6E0, 320 bytes long.
 Data: < n&#130;&#149;&#253;   &#240;&#251; &#149;&#253;   > 80 6E 82 95 FD 01 00 00 F0 FB 81 95 FD 01 00 00 
{279} normal block at 0x000001FD958269D0, 16 bytes long.
 Data: < r&#130;&#149;&#253;           > 20 72 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD95826F70, 16 bytes long.
 Data: <&#248;q&#130;&#149;&#253;           > F8 71 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FD95820610, 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 0x000001FD95826DE0, 16 bytes long.
 Data: <&#208;q&#130;&#149;&#253;           > D0 71 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FD958205B0, 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 0x000001FD95826CF0, 16 bytes long.
 Data: < q&#130;&#149;&#253;           > 18 71 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD95826750, 16 bytes long.
 Data: <&#240;p&#130;&#149;&#253;           > F0 70 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD95826200, 16 bytes long.
 Data: <&#200;p&#130;&#149;&#253;           > C8 70 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FD95826980, 16 bytes long.
 Data: <&#160;p&#130;&#149;&#253;           > A0 70 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD95826250, 16 bytes long.
 Data: <xp&#130;&#149;&#253;           > 78 70 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FD95826D90, 16 bytes long.
 Data: <Pp&#130;&#149;&#253;           > 50 70 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD95826D40, 16 bytes long.
 Data: < T&#130;&#149;&#253;           > 90 54 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FD95825490, 40 bytes long.
 Data: <@m&#130;&#149;&#253;   &#192;^M&#151;&#253;   > 40 6D 82 95 FD 01 00 00 C0 5E 4D 97 FD 01 00 00 
{265} normal block at 0x000001FD95826F20, 16 bytes long.
 Data: <0p&#130;&#149;&#253;           > 30 70 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD958261B0, 16 bytes long.
 Data: < p&#130;&#149;&#253;           > 08 70 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FD95820190, 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 0x000001FD958268E0, 16 bytes long.
 Data: <&#224;o&#130;&#149;&#253;           > E0 6F 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FD95826FE0, 992 bytes long.
 Data: <&#224;h&#130;&#149;&#253;     &#130;&#149;&#253;   > E0 68 82 95 FD 01 00 00 90 01 82 95 FD 01 00 00 
{97} normal block at 0x000001FD9581FB30, 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 0x000001FD9581DCB0, 16 bytes long.
 Data: < X&#130;&#149;&#253;           > 10 58 82 95 FD 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001FD95825810, 40 bytes long.
 Data: <&#176;&#220; &#149;&#253;   0&#251; &#149;&#253;   > B0 DC 81 95 FD 01 00 00 30 FB 81 95 FD 01 00 00 
{74} normal block at 0x000001FD9581E2A0, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FD9581DE90, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FD9581DDF0, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FD9581E250, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FD9581E700, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FD9581D9E0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD9581E2F0, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD9581DAD0, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD9581E6B0, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD9581E520, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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