Task 38609132

Name p38_A05_A11_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND5818_0
Workunit 31562260
Created 14 Apr 2026, 21:09:52 UTC
Sent 14 Apr 2026, 21:10:06 UTC
Report deadline 19 Apr 2026, 21:10:06 UTC
Received 15 Apr 2026, 14:07:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 3 hours 15 min 48 sec
CPU time 3 hours 15 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.21 MB
Peak swap size 13.01 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:53:27 (30096): wrapper (7.9.26016): starting
12:53:27 (30096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
12:53:28 (30096): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:53:28 (30096): 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 'D:\BOINC\slots\12\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 'D:\BOINC\slots\12\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
16:06:39 (30096): C:/Windows/system32/cmd.exe exited; CPU time 11748.984375
16:06:39 (30096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 180728351 bytes.
Dumping objects ->
{3835573} normal block at 0x000001D8398447B0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x000001D83B543B60, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x000001D83B5449A0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x000001D83B544BE0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x000001D83B544B80, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x000001D8398445F0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x000001D83983B920, 200 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) : {3835484} normal block at 0x000001D83983F2C0, 8 bytes long.
 Data: <   ;&#216;   > 00 00 1B 3B D8 01 00 00 
{3834707} normal block at 0x000001D83983AF90, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001D83983FE00, 8 bytes long.
 Data: <p&#234;@;&#216;   > 70 EA 40 3B D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D839831C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D83982EEA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D839845D70, 16 bytes long.
 Data: <xd&#132;9&#216;           > 78 64 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D8398455A0, 16 bytes long.
 Data: <Pd&#132;9&#216;           > 50 64 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D839840480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D839845870, 16 bytes long.
 Data: <(d&#132;9&#216;           > 28 64 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D8398454B0, 16 bytes long.
 Data: < d&#132;9&#216;           > 00 64 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D839845CD0, 16 bytes long.
 Data: <&#216;c&#132;9&#216;           > D8 63 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D839845AA0, 16 bytes long.
 Data: <&#176;c&#132;9&#216;           > B0 63 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D839844C80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D839846040, 16 bytes long.
 Data: <h&#252;&#130;9&#216;           > 68 FC 82 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D839840420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D839845410, 16 bytes long.
 Data: <@&#252;&#130;9&#216;           > 40 FC 82 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D8398457D0, 16 bytes long.
 Data: < &#252;&#130;9&#216;           > 18 FC 82 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D839845500, 16 bytes long.
 Data: <&#240;&#251;&#130;9&#216;           > F0 FB 82 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D839845910, 16 bytes long.
 Data: <&#200;&#251;&#130;9&#216;           > C8 FB 82 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D839845A00, 16 bytes long.
 Data: <&#160;&#251;&#130;9&#216;           > A0 FB 82 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D839845730, 16 bytes long.
 Data: <x&#251;&#130;9&#216;           > 78 FB 82 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D839840600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D839845BE0, 16 bytes long.
 Data: <P&#251;&#130;9&#216;           > 50 FB 82 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D83982FB50, 320 bytes long.
 Data: <&#224;[&#132;9&#216;     &#132;9&#216;   > E0 5B 84 39 D8 01 00 00 00 06 84 39 D8 01 00 00 
{274} normal block at 0x000001D839845320, 16 bytes long.
 Data: < c&#132;9&#216;           > 90 63 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D839845D20, 16 bytes long.
 Data: <hc&#132;9&#216;           > 68 63 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D839840360, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D839845460, 16 bytes long.
 Data: <@c&#132;9&#216;           > 40 63 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D839841080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D8398453C0, 16 bytes long.
 Data: < b&#132;9&#216;           > 88 62 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D839845820, 16 bytes long.
 Data: <`b&#132;9&#216;           > 60 62 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D839845230, 16 bytes long.
 Data: <8b&#132;9&#216;           > 38 62 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D839845EB0, 16 bytes long.
 Data: < b&#132;9&#216;           > 10 62 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D839845B40, 16 bytes long.
 Data: <&#232;a&#132;9&#216;           > E8 61 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D839845780, 16 bytes long.
 Data: <&#192;a&#132;9&#216;           > C0 61 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D839846090, 16 bytes long.
 Data: <pI&#132;9&#216;           > 70 49 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D839844970, 40 bytes long.
 Data: < `&#132;9&#216;   &#240;E&#132;9&#216;   > 90 60 84 39 D8 01 00 00 F0 45 84 39 D8 01 00 00 
{260} normal block at 0x000001D839845E60, 16 bytes long.
 Data: <&#160;a&#132;9&#216;           > A0 61 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D8398456E0, 16 bytes long.
 Data: <xa&#132;9&#216;           > 78 61 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D839840300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D8398452D0, 16 bytes long.
 Data: <Pa&#132;9&#216;           > 50 61 84 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D839846150, 992 bytes long.
 Data: <&#208;R&#132;9&#216;     &#132;9&#216;   > D0 52 84 39 D8 01 00 00 00 03 84 39 D8 01 00 00 
{92} normal block at 0x000001D8398402A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D83983F220, 16 bytes long.
 Data: <&#160;&#191;&#130;9&#216;           > A0 BF 82 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D83982BFA0, 40 bytes long.
 Data: < &#242;&#131;9&#216;   &#160; &#132;9&#216;   > 20 F2 83 39 D8 01 00 00 A0 02 84 39 D8 01 00 00 
{69} normal block at 0x000001D83983FF90, 16 bytes long.
 Data: < &#234;&#251;4&#246;           > 80 EA FB 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D83983F9F0, 16 bytes long.
 Data: <@&#233;&#251;4&#246;           > 40 E9 FB 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D83983FBD0, 16 bytes long.
 Data: <&#248;W&#248;4&#246;           > F8 57 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D83983FB80, 16 bytes long.
 Data: <&#216;W&#248;4&#246;           > D8 57 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D83983FE50, 16 bytes long.
 Data: <P &#248;4&#246;           > 50 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D83983F770, 16 bytes long.
 Data: <0 &#248;4&#246;           > 30 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D83983F720, 16 bytes long.
 Data: <&#224; &#248;4&#246;           > E0 02 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D83983F270, 16 bytes long.
 Data: <  &#248;4&#246;           > 10 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D83983F9A0, 16 bytes long.
 Data: <p &#248;4&#246;           > 70 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D83983F310, 16 bytes long.
 Data: < &#192;&#246;4&#246;           > 18 C0 F6 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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