Task 38610675

Name p38_A18_A08_r0_5-QUICO_ATM_OpenFF_p38-3-6-RND7003_0
Workunit 31563535
Created 15 Apr 2026, 12:04:02 UTC
Sent 15 Apr 2026, 12:04:07 UTC
Report deadline 20 Apr 2026, 12:04:07 UTC
Received 16 Apr 2026, 4:11:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 5 hours 44 min 10 sec
CPU time 5 hours 44 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.73 MB
Peak swap size 9.90 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:52:41 (8716): wrapper (7.9.26016): starting
23:52:43 (8716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
23:52:48 (8716): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:52:48 (8716): 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\1\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\1\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
06:09:56 (8716): C:/Windows/system32/cmd.exe exited; CPU time 20650.703125
06:09:56 (8716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 214638617 bytes.
Dumping objects ->
{3835251} normal block at 0x0000020BDDEE9130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000020BDC1A0A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000020BDC1A09B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000020BDC1A0940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000020BDC1A0320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000020BDDEF8200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000020BDDEE8B70, 235 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) : {3835161} normal block at 0x0000020BDC19DC90, 8 bytes long.
 Data: <   &#220;    > 00 00 14 DC 0B 02 00 00 
{3834559} normal block at 0x0000020BDC18BA60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000020BDC19D470, 8 bytes long.
 Data: <&#176;&#215; &#220;    > B0 D7 18 DC 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020BDC1910A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020BDC1927D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000020BDC1A5780, 16 bytes long.
 Data: < g &#220;            > 98 67 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020BDC1A5BE0, 16 bytes long.
 Data: <pg &#220;            > 70 67 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020BDC1A0F80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000020BDC1A5FA0, 16 bytes long.
 Data: <Hg &#220;            > 48 67 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BDC1A5F50, 16 bytes long.
 Data: < g &#220;            > 20 67 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020BDC1A5A00, 16 bytes long.
 Data: <&#248;f &#220;            > F8 66 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020BDC1A5C80, 16 bytes long.
 Data: <&#208;f &#220;            > D0 66 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020BDC1A04E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000020BDC1A5730, 16 bytes long.
 Data: < &#243; &#220;            > 08 F3 18 DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020BDC1A0BC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000020BDC1A5CD0, 16 bytes long.
 Data: <&#224;&#242; &#220;            > E0 F2 18 DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020BDC1A5F00, 16 bytes long.
 Data: <&#184;&#242; &#220;            > B8 F2 18 DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020BDC1A6270, 16 bytes long.
 Data: < &#242; &#220;            > 90 F2 18 DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020BDC1A61D0, 16 bytes long.
 Data: <h&#242; &#220;            > 68 F2 18 DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020BDC1A5B90, 16 bytes long.
 Data: <@&#242; &#220;            > 40 F2 18 DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BDC1A56E0, 16 bytes long.
 Data: < &#242; &#220;            > 18 F2 18 DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020BDC1A17C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000020BDC1A60E0, 16 bytes long.
 Data: <&#240;&#241; &#220;            > F0 F1 18 DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020BDC18F1F0, 320 bytes long.
 Data: <&#224;` &#220;    &#192;  &#220;    > E0 60 1A DC 0B 02 00 00 C0 17 1A DC 0B 02 00 00 
{273} normal block at 0x0000020BDC1A5550, 16 bytes long.
 Data: <&#176;f &#220;            > B0 66 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020BDC1A5DC0, 16 bytes long.
 Data: < f &#220;            > 88 66 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020BDC1A0F20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000020BDC1A5D20, 16 bytes long.
 Data: <`f &#220;            > 60 66 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020BDC1A1580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000020BDC1A5640, 16 bytes long.
 Data: <&#168;e &#220;            > A8 65 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020BDC1A5AA0, 16 bytes long.
 Data: < e &#220;            > 80 65 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020BDC1A55F0, 16 bytes long.
 Data: <Xe &#220;            > 58 65 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020BDC1A55A0, 16 bytes long.
 Data: <0e &#220;            > 30 65 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020BDC1A5D70, 16 bytes long.
 Data: < e &#220;            > 08 65 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020BDC1A6360, 16 bytes long.
 Data: <&#224;d &#220;            > E0 64 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020BDC1A5E10, 16 bytes long.
 Data: <   &#220;            > 10 07 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020BDC1A0710, 40 bytes long.
 Data: < ^ &#220;     &#130;&#239;&#221;    > 10 5E 1A DC 0B 02 00 00 00 82 EF DD 0B 02 00 00 
{259} normal block at 0x0000020BDC1A5AF0, 16 bytes long.
 Data: <&#192;d &#220;            > C0 64 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020BDC1A6180, 16 bytes long.
 Data: < d &#220;            > 98 64 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020BDC1A0D40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000020BDC1A5EB0, 16 bytes long.
 Data: <pd &#220;            > 70 64 1A DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020BDC1A6470, 992 bytes long.
 Data: <&#176;^ &#220;    @  &#220;    > B0 5E 1A DC 0B 02 00 00 40 0D 1A DC 0B 02 00 00 
{91} normal block at 0x0000020BDC1A1760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000020BDC19D3D0, 16 bytes long.
 Data: <&#240;&#238; &#220;            > F0 EE 18 DC 0B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020BDC18EEF0, 40 bytes long.
 Data: <&#208;&#211; &#220;    `  &#220;    > D0 D3 19 DC 0B 02 00 00 60 17 1A DC 0B 02 00 00 
{68} normal block at 0x0000020BDC19DAB0, 16 bytes long.
 Data: < &#234; &#162;&#246;           > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020BDC19D650, 16 bytes long.
 Data: <@&#233; &#162;&#246;           > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020BDC19D1A0, 16 bytes long.
 Data: <&#248;W &#162;&#246;           > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020BDC19DE20, 16 bytes long.
 Data: <&#216;W &#162;&#246;           > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020BDC19DFB0, 16 bytes long.
 Data: <P  &#162;&#246;           > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020BDC19DA60, 16 bytes long.
 Data: <0  &#162;&#246;           > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020BDC19D2E0, 16 bytes long.
 Data: <&#224;  &#162;&#246;           > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020BDC19D420, 16 bytes long.
 Data: <   &#162;&#246;           > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020BDC19DDD0, 16 bytes long.
 Data: <p  &#162;&#246;           > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020BDC19D290, 16 bytes long.
 Data: < &#192;&#139;&#162;&#246;           > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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