Task 38640563

Name p38_3_A08_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND7198_1
Workunit 31587623
Created 1 May 2026, 16:45:19 UTC
Sent 1 May 2026, 16:45:28 UTC
Report deadline 6 May 2026, 16:45:28 UTC
Received 2 May 2026, 2:57:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 2 hours 57 min 58 sec
CPU time 2 hours 31 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.88 MB
Peak swap size 8.44 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:00:07 (22460): wrapper (7.9.26016): starting
02:00:07 (22460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
02:00:08 (22460): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:00:08 (22460): 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\3\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\3\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
04:57:27 (22460): C:/Windows/system32/cmd.exe exited; CPU time 9064.218750
04:57:27 (22460): 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: 156938351 bytes.
Dumping objects ->
{3835298} normal block at 0x00000246884845A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000024686734FF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000024686734F80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000024686734F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000024686735300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000024688427EA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002468671DD10, 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) : {3835209} normal block at 0x000002468672DC90, 8 bytes long.
 Data: <  &#179;&#134;F   > 00 00 B3 86 46 02 00 00 
{3834587} normal block at 0x000002468671DFC0, 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 0x000002468672D650, 8 bytes long.
 Data: <0&#225;3 F   > 30 E1 33 88 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024686721240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024686722580, 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 0x0000024686735EA0, 16 bytes long.
 Data: <(ms&#134;F           > 28 6D 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000246867364E0, 16 bytes long.
 Data: < ms&#134;F           > 00 6D 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024686731D50, 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 0x0000024686735CC0, 16 bytes long.
 Data: <&#216;ls&#134;F           > D8 6C 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000246867365D0, 16 bytes long.
 Data: <&#176;ls&#134;F           > B0 6C 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024686736990, 16 bytes long.
 Data: < ls&#134;F           > 88 6C 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024686735B30, 16 bytes long.
 Data: <`ls&#134;F           > 60 6C 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000246867350D0, 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 0x0000024686735C70, 16 bytes long.
 Data: <&#168;&#244;q&#134;F           > A8 F4 71 86 46 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000246867314B0, 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 0x0000024686736710, 16 bytes long.
 Data: < &#244;q&#134;F           > 80 F4 71 86 46 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024686736440, 16 bytes long.
 Data: <X&#244;q&#134;F           > 58 F4 71 86 46 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024686735E50, 16 bytes long.
 Data: <0&#244;q&#134;F           > 30 F4 71 86 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024686736580, 16 bytes long.
 Data: < &#244;q&#134;F           > 08 F4 71 86 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024686736260, 16 bytes long.
 Data: <&#224;&#243;q&#134;F           > E0 F3 71 86 46 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000246867368A0, 16 bytes long.
 Data: <&#184;&#243;q&#134;F           > B8 F3 71 86 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024686730FD0, 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 0x00000246867366C0, 16 bytes long.
 Data: < &#243;q&#134;F           > 90 F3 71 86 46 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002468671F390, 320 bytes long.
 Data: <&#192;fs&#134;F   &#208; s&#134;F   > C0 66 73 86 46 02 00 00 D0 0F 73 86 46 02 00 00 
{275} normal block at 0x0000024686735DB0, 16 bytes long.
 Data: <@ls&#134;F           > 40 6C 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024686736850, 16 bytes long.
 Data: < ls&#134;F           > 18 6C 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024686731450, 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 0x0000024686736800, 16 bytes long.
 Data: <&#240;ks&#134;F           > F0 6B 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000246867319F0, 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 0x0000024686735FE0, 16 bytes long.
 Data: <8ks&#134;F           > 38 6B 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024686735AE0, 16 bytes long.
 Data: < ks&#134;F           > 10 6B 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000246867363F0, 16 bytes long.
 Data: <&#232;js&#134;F           > E8 6A 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000246867363A0, 16 bytes long.
 Data: <&#192;js&#134;F           > C0 6A 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024686736490, 16 bytes long.
 Data: < js&#134;F           > 98 6A 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024686735BD0, 16 bytes long.
 Data: <pjs&#134;F           > 70 6A 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024686736350, 16 bytes long.
 Data: <`Ps&#134;F           > 60 50 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024686735060, 40 bytes long.
 Data: <Pcs&#134;F   &#160;~B F   > 50 63 73 86 46 02 00 00 A0 7E 42 88 46 02 00 00 
{261} normal block at 0x0000024686735F90, 16 bytes long.
 Data: <Pjs&#134;F           > 50 6A 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024686736940, 16 bytes long.
 Data: <(js&#134;F           > 28 6A 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024686731CF0, 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 0x00000246867367B0, 16 bytes long.
 Data: < js&#134;F           > 00 6A 73 86 46 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024686736A00, 992 bytes long.
 Data: <&#176;gs&#134;F   &#240; s&#134;F   > B0 67 73 86 46 02 00 00 F0 1C 73 86 46 02 00 00 
{93} normal block at 0x0000024686731C90, 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 0x000002468672DFB0, 16 bytes long.
 Data: <&#176;&#225;q&#134;F           > B0 E1 71 86 46 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002468671E1B0, 40 bytes long.
 Data: <&#176;&#223;r&#134;F     s&#134;F   > B0 DF 72 86 46 02 00 00 90 1C 73 86 46 02 00 00 
{70} normal block at 0x000002468672D920, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002468672D8D0, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002468672D740, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002468672E050, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002468672DF10, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002468672DBA0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002468672D330, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002468672E000, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002468672DA60, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002468672DC40, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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