Task 38622849

Name p38_A04_A29_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND3498_2
Workunit 31572187
Created 21 Apr 2026, 0:26:07 UTC
Sent 21 Apr 2026, 0:26:11 UTC
Report deadline 26 Apr 2026, 0:26:11 UTC
Received 21 Apr 2026, 8:57:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 56 min 43 sec
CPU time 4 hours 56 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 246.90 MB
Peak swap size 13.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
21:02:07 (6284): wrapper (7.9.26016): starting
21:02:07 (6284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
21:02:09 (6284): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:02:09 (6284): 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
01:53:52 (6284): C:/Windows/system32/cmd.exe exited; CPU time 17803.187500
01:53:52 (6284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 229948849 bytes.
Dumping objects ->
{3835322} normal block at 0x00000181BB8A3CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x00000181BB8A3E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x00000181BB8A39A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x00000181B9AB53F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x00000181B9AB50E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x00000181BB814250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000181BB740570, 155 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) : {3835233} normal block at 0x00000181B9AAD870, 8 bytes long.
 Data: <   &#186;    > 00 00 11 BA 81 01 00 00 
{3834585} normal block at 0x00000181BB740D50, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000181B9AADE10, 8 bytes long.
 Data: < &#215;&#169;&#185;    > 80 D7 A9 B9 81 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000181B9AA11B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000181B9AA2560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000181B9AB5780, 16 bytes long.
 Data: < j&#171;&#185;            > 18 6A AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000181B9AB60E0, 16 bytes long.
 Data: <&#240;i&#171;&#185;            > F0 69 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000181B9AB1450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000181B9AB5730, 16 bytes long.
 Data: <&#200;i&#171;&#185;            > C8 69 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000181B9AB5FF0, 16 bytes long.
 Data: <&#160;i&#171;&#185;            > A0 69 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000181B9AB6220, 16 bytes long.
 Data: <xi&#171;&#185;            > 78 69 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000181B9AB65E0, 16 bytes long.
 Data: <Pi&#171;&#185;            > 50 69 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000181B9AB5150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000181B9AB5EB0, 16 bytes long.
 Data: <&#216;&#242;&#169;&#185;            > D8 F2 A9 B9 81 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000181B9AB0A30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000181B9AB5F00, 16 bytes long.
 Data: <&#176;&#242;&#169;&#185;            > B0 F2 A9 B9 81 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000181B9AB5A00, 16 bytes long.
 Data: < &#242;&#169;&#185;            > 88 F2 A9 B9 81 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000181B9AB59B0, 16 bytes long.
 Data: <`&#242;&#169;&#185;            > 60 F2 A9 B9 81 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000181B9AB58C0, 16 bytes long.
 Data: <8&#242;&#169;&#185;            > 38 F2 A9 B9 81 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000181B9AB5E10, 16 bytes long.
 Data: < &#242;&#169;&#185;            > 10 F2 A9 B9 81 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000181B9AB5FA0, 16 bytes long.
 Data: <&#232;&#241;&#169;&#185;            > E8 F1 A9 B9 81 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000181B9AB09D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000181B9AB5AA0, 16 bytes long.
 Data: <&#192;&#241;&#169;&#185;            > C0 F1 A9 B9 81 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000181B9A9F1C0, 320 bytes long.
 Data: <&#160;Z&#171;&#185;    &#208;	&#171;&#185;    > A0 5A AB B9 81 01 00 00 D0 09 AB B9 81 01 00 00 
{276} normal block at 0x00000181B9AB5870, 16 bytes long.
 Data: <0i&#171;&#185;            > 30 69 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000181B9AB6400, 16 bytes long.
 Data: < i&#171;&#185;            > 08 69 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000181B9AB1390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000181B9AB5AF0, 16 bytes long.
 Data: <&#224;h&#171;&#185;            > E0 68 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000181B9AB0AF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000181B9AB5DC0, 16 bytes long.
 Data: <(h&#171;&#185;            > 28 68 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000181B9AB5960, 16 bytes long.
 Data: < h&#171;&#185;            > 00 68 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000181B9AB6180, 16 bytes long.
 Data: <&#216;g&#171;&#185;            > D8 67 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000181B9AB5C30, 16 bytes long.
 Data: <&#176;g&#171;&#185;            > B0 67 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000181B9AB5820, 16 bytes long.
 Data: < g&#171;&#185;            > 88 67 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000181B9AB6090, 16 bytes long.
 Data: <`g&#171;&#185;            > 60 67 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000181B9AB63B0, 16 bytes long.
 Data: < O&#171;&#185;            > 20 4F AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000181B9AB4F20, 40 bytes long.
 Data: <&#176;c&#171;&#185;    PB &#187;    > B0 63 AB B9 81 01 00 00 50 42 81 BB 81 01 00 00 
{262} normal block at 0x00000181B9AB6360, 16 bytes long.
 Data: <@g&#171;&#185;            > 40 67 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000181B9AB61D0, 16 bytes long.
 Data: < g&#171;&#185;            > 18 67 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000181B9AB0D30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000181B9AB5E60, 16 bytes long.
 Data: <&#240;f&#171;&#185;            > F0 66 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000181B9AB66F0, 992 bytes long.
 Data: <`^&#171;&#185;    0 &#171;&#185;    > 60 5E AB B9 81 01 00 00 30 0D AB B9 81 01 00 00 
{94} normal block at 0x00000181B9AB10F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000181B9AAD190, 16 bytes long.
 Data: <@U&#171;&#185;            > 40 55 AB B9 81 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000181B9AB5540, 40 bytes long.
 Data: < &#209;&#170;&#185;    &#240; &#171;&#185;    > 90 D1 AA B9 81 01 00 00 F0 10 AB B9 81 01 00 00 
{71} normal block at 0x00000181B9AADBE0, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000181B9AADFA0, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000181B9AADCD0, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000181B9AAD140, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000181B9AADAF0, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000181B9AADF50, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000181B9AAD0F0, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000181B9AADC80, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000181B9AAD2D0, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000181B9AADA00, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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