Task 38622898

Name p38_2_A31_A11_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND1127_1
Workunit 31573545
Created 21 Apr 2026, 1:22:11 UTC
Sent 21 Apr 2026, 1:22:26 UTC
Report deadline 26 Apr 2026, 1:22:26 UTC
Received 21 Apr 2026, 19:16:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 7 hours 26 min 10 sec
CPU time 7 hours 26 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 683.95 MB
Peak swap size 9.86 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:09:42 (15656): wrapper (7.9.26016): starting
12:09:42 (15656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
12:09:59 (15656): Library/usr/bin/tar.exe exited; CPU time 0.078125
12:10:00 (15656): 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\11\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\11\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
21:14:57 (15656): C:/Windows/system32/cmd.exe exited; CPU time 26770.328125
21:14:57 (15656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 350208019 bytes.
Dumping objects ->
{3835254} normal block at 0x000002118D9AD0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000002118D9AD990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002118D9AD1B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x000002118D9ACF10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002118BCE08B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x000002118D9F8A00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000002118DA0E140, 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) : {3835165} normal block at 0x000002118BCDD4A0, 8 bytes long.
 Data: <   &#140;    > 00 00 18 8C 11 02 00 00 
{3834563} normal block at 0x000002118BCCB980, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002118BCDD900, 8 bytes long.
 Data: <`&#216;&#204;&#139;    > 60 D8 CC 8B 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002118BCD13D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002118BCD2010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002118BCE5610, 16 bytes long.
 Data: <&#184;g&#206;&#139;            > B8 67 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002118BCE6060, 16 bytes long.
 Data: < g&#206;&#139;            > 90 67 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002118BCE19D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002118BCE5A70, 16 bytes long.
 Data: <hg&#206;&#139;            > 68 67 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002118BCE5AC0, 16 bytes long.
 Data: <@g&#206;&#139;            > 40 67 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002118BCE6330, 16 bytes long.
 Data: < g&#206;&#139;            > 18 67 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002118BCE5B60, 16 bytes long.
 Data: <&#240;f&#206;&#139;            > F0 66 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002118BCE0920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002118BCE6100, 16 bytes long.
 Data: <&#184;*&#205;&#139;            > B8 2A CD 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002118BCE1910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002118BCE6240, 16 bytes long.
 Data: < *&#205;&#139;            > 90 2A CD 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002118BCE5890, 16 bytes long.
 Data: <h*&#205;&#139;            > 68 2A CD 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002118BCE61F0, 16 bytes long.
 Data: <@*&#205;&#139;            > 40 2A CD 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002118BCE6420, 16 bytes long.
 Data: < *&#205;&#139;            > 18 2A CD 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002118BCE5D40, 16 bytes long.
 Data: <&#240;)&#205;&#139;            > F0 29 CD 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002118BCE6010, 16 bytes long.
 Data: <&#200;)&#205;&#139;            > C8 29 CD 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002118BCE15B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002118BCE5BB0, 16 bytes long.
 Data: <&#160;)&#205;&#139;            > A0 29 CD 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002118BCD29A0, 320 bytes long.
 Data: <&#176;[&#206;&#139;    &#176; &#206;&#139;    > B0 5B CE 8B 11 02 00 00 B0 15 CE 8B 11 02 00 00 
{275} normal block at 0x000002118BCE5ED0, 16 bytes long.
 Data: <&#208;f&#206;&#139;            > D0 66 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002118BCE5FC0, 16 bytes long.
 Data: <&#168;f&#206;&#139;            > A8 66 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002118BCE0D70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002118BCE58E0, 16 bytes long.
 Data: < f&#206;&#139;            > 80 66 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002118BCE1A30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002118BCE61A0, 16 bytes long.
 Data: <&#200;e&#206;&#139;            > C8 65 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002118BCE5660, 16 bytes long.
 Data: <&#160;e&#206;&#139;            > A0 65 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002118BCE5F70, 16 bytes long.
 Data: <xe&#206;&#139;            > 78 65 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002118BCE6150, 16 bytes long.
 Data: <Pe&#206;&#139;            > 50 65 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002118BCE57A0, 16 bytes long.
 Data: <(e&#206;&#139;            > 28 65 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002118BCE5DE0, 16 bytes long.
 Data: < e&#206;&#139;            > 00 65 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002118BCE5A20, 16 bytes long.
 Data: <@ &#206;&#139;            > 40 08 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002118BCE0840, 40 bytes long.
 Data: < Z&#206;&#139;     &#138;&#159;     > 20 5A CE 8B 11 02 00 00 00 8A 9F 8D 11 02 00 00 
{261} normal block at 0x000002118BCE63D0, 16 bytes long.
 Data: <&#224;d&#206;&#139;            > E0 64 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002118BCE5F20, 16 bytes long.
 Data: <&#184;d&#206;&#139;            > B8 64 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002118BCE1AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002118BCE5750, 16 bytes long.
 Data: < d&#206;&#139;            > 90 64 CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002118BCE6490, 992 bytes long.
 Data: <PW&#206;&#139;    &#240; &#206;&#139;    > 50 57 CE 8B 11 02 00 00 F0 1A CE 8B 11 02 00 00 
{93} normal block at 0x000002118BCE1550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002118BCDD770, 16 bytes long.
 Data: <&#224; &#206;&#139;            > E0 0A CE 8B 11 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002118BCE0AE0, 40 bytes long.
 Data: <p&#215;&#205;&#139;    P &#206;&#139;    > 70 D7 CD 8B 11 02 00 00 50 15 CE 8B 11 02 00 00 
{70} normal block at 0x000002118BCDD400, 16 bytes long.
 Data: < &#234;&#209; &#246;           > 80 EA D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002118BCDD6D0, 16 bytes long.
 Data: <@&#233;&#209; &#246;           > 40 E9 D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002118BCDD180, 16 bytes long.
 Data: <&#248;W&#206; &#246;           > F8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002118BCDE080, 16 bytes long.
 Data: <&#216;W&#206; &#246;           > D8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002118BCDD4F0, 16 bytes long.
 Data: <P &#206; &#246;           > 50 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002118BCDD680, 16 bytes long.
 Data: <0 &#206; &#246;           > 30 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002118BCDD5E0, 16 bytes long.
 Data: <&#224; &#206; &#246;           > E0 02 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002118BCDDD10, 16 bytes long.
 Data: <  &#206; &#246;           > 10 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002118BCDDA90, 16 bytes long.
 Data: <p &#206; &#246;           > 70 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002118BCDD3B0, 16 bytes long.
 Data: < &#192;&#204; &#246;           > 18 C0 CC 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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