Task 38620881

Name hif2a_2_A34_A04_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND4098_1
Workunit 31571888
Created 19 Apr 2026, 13:11:14 UTC
Sent 19 Apr 2026, 13:11:15 UTC
Report deadline 24 Apr 2026, 13:11:15 UTC
Received 20 Apr 2026, 9:56:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 10 hours 23 min 58 sec
CPU time 9 hours 31 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.17 MB
Peak swap size 6.88 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:51:06 (1772): wrapper (7.9.26016): starting
10:51:06 (1772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
10:51:07 (1772): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:51:07 (1772): 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
21:14:10 (1772): C:/Windows/system32/cmd.exe exited; CPU time 34292.359375
21:14:10 (1772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 514908209 bytes.
Dumping objects ->
{3835649} normal block at 0x00000206E5CDD4D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x00000206E4184E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x00000206E4184D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x00000206E4184D20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x00000206E4184EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x00000206E5D29F70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x00000206E5D86130, 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) : {3835560} normal block at 0x00000206E417D8C0, 8 bytes long.
 Data: <  P&#228;    > 00 00 50 E4 06 02 00 00 
{3834734} normal block at 0x00000206E5D85410, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000206E417DEB0, 8 bytes long.
 Data: < &#217; &#228;    > 20 D9 16 E4 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000206E4170F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000206E4171EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000206E41856C0, 16 bytes long.
 Data: < i &#228;            > 08 69 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000206E4185B70, 16 bytes long.
 Data: <&#224;h &#228;            > E0 68 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000206E41801C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000206E4186250, 16 bytes long.
 Data: <&#184;h &#228;            > B8 68 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000206E4185E40, 16 bytes long.
 Data: < h &#228;            > 90 68 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000206E4185F80, 16 bytes long.
 Data: <hh &#228;            > 68 68 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000206E4186340, 16 bytes long.
 Data: <@h &#228;            > 40 68 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000206E41850A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000206E4185DF0, 16 bytes long.
 Data: < &#244; &#228;            > 18 F4 16 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000206E417F620, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000206E4185AD0, 16 bytes long.
 Data: <&#240;&#243; &#228;            > F0 F3 16 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000206E41862F0, 16 bytes long.
 Data: <&#200;&#243; &#228;            > C8 F3 16 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000206E4185620, 16 bytes long.
 Data: <&#160;&#243; &#228;            > A0 F3 16 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000206E4185670, 16 bytes long.
 Data: <x&#243; &#228;            > 78 F3 16 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000206E4185C60, 16 bytes long.
 Data: <P&#243; &#228;            > 50 F3 16 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000206E4185E90, 16 bytes long.
 Data: <(&#243; &#228;            > 28 F3 16 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000206E417FB60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000206E4186200, 16 bytes long.
 Data: < &#243; &#228;            > 00 F3 16 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000206E416F300, 320 bytes long.
 Data: < b &#228;    `&#251; &#228;    > 00 62 18 E4 06 02 00 00 60 FB 17 E4 06 02 00 00 
{277} normal block at 0x00000206E4185D00, 16 bytes long.
 Data: < h &#228;            > 20 68 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000206E4186110, 16 bytes long.
 Data: <&#248;g &#228;            > F8 67 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000206E417FE60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000206E4185A80, 16 bytes long.
 Data: <&#208;g &#228;            > D0 67 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000206E4180400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000206E41860C0, 16 bytes long.
 Data: < g &#228;            > 18 67 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000206E41859E0, 16 bytes long.
 Data: <&#240;f &#228;            > F0 66 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000206E4185EE0, 16 bytes long.
 Data: <&#200;f &#228;            > C8 66 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000206E4185990, 16 bytes long.
 Data: <&#160;f &#228;            > A0 66 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000206E4185800, 16 bytes long.
 Data: <xf &#228;            > 78 66 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000206E4185A30, 16 bytes long.
 Data: <Pf &#228;            > 50 66 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000206E4185DA0, 16 bytes long.
 Data: <`K &#228;            > 60 4B 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000206E4184B60, 40 bytes long.
 Data: <&#160;] &#228;    p&#159;&#210;&#229;    > A0 5D 18 E4 06 02 00 00 70 9F D2 E5 06 02 00 00 
{263} normal block at 0x00000206E4185D50, 16 bytes long.
 Data: <0f &#228;            > 30 66 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000206E4186070, 16 bytes long.
 Data: < f &#228;            > 08 66 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000206E417F5C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000206E4186570, 16 bytes long.
 Data: <&#224;e &#228;            > E0 65 18 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000206E41865E0, 992 bytes long.
 Data: <pe &#228;    &#192;&#245; &#228;    > 70 65 18 E4 06 02 00 00 C0 F5 17 E4 06 02 00 00 
{95} normal block at 0x00000206E417F9E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000206E417D910, 16 bytes long.
 Data: <&#224;  &#228;            > E0 04 17 E4 06 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000206E41704E0, 40 bytes long.
 Data: < &#217; &#228;    &#224;&#249; &#228;    > 10 D9 17 E4 06 02 00 00 E0 F9 17 E4 06 02 00 00 
{72} normal block at 0x00000206E417D500, 16 bytes long.
 Data: < &#234;&#221;I&#246;           > 80 EA DD 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000206E417DB90, 16 bytes long.
 Data: <@&#233;&#221;I&#246;           > 40 E9 DD 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000206E417D550, 16 bytes long.
 Data: <&#248;W&#218;I&#246;           > F8 57 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000206E417DB40, 16 bytes long.
 Data: <&#216;W&#218;I&#246;           > D8 57 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000206E417DDC0, 16 bytes long.
 Data: <P &#218;I&#246;           > 50 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000206E417D410, 16 bytes long.
 Data: <0 &#218;I&#246;           > 30 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000206E417D870, 16 bytes long.
 Data: <&#224; &#218;I&#246;           > E0 02 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000206E417DAF0, 16 bytes long.
 Data: <  &#218;I&#246;           > 10 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000206E417D6E0, 16 bytes long.
 Data: <p &#218;I&#246;           > 70 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000206E417DE10, 16 bytes long.
 Data: < &#192;&#216;I&#246;           > 18 C0 D8 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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