Task 38612313

Name p38_A09_A08_r0_3-QUICO_ATM_OpenFF_p38-5-6-RND2790_0
Workunit 31564936
Created 16 Apr 2026, 5:38:51 UTC
Sent 16 Apr 2026, 5:39:04 UTC
Report deadline 21 Apr 2026, 5:39:04 UTC
Received 19 Apr 2026, 11:17:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601458
Run time 1 days 10 hours 54 min 47 sec
CPU time 1 days 10 hours 41 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,134.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 616.72 MB
Peak swap size 6.67 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:23:06 (28364): wrapper (7.9.26016): starting
18:23:06 (28364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
18:23:08 (28364): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:23:08 (28364): 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
05:16:11 (28364): C:/Windows/system32/cmd.exe exited; CPU time 124918.187500
05:16:11 (28364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 2270017390 bytes.
Dumping objects ->
{3835202} normal block at 0x0000029C69B44870, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000029C69B44D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000029C69B44800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000029C69B44C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000029C69B44B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000029C6B8B5EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835116} normal block at 0x0000029C6B8CC300, 85 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) : {3835113} normal block at 0x0000029C69B3D260, 8 bytes long.
 Data: <  &#254;i&#156;   > 00 00 FE 69 9C 02 00 00 
{3834519} normal block at 0x0000029C6B8CC080, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000029C69B3D940, 8 bytes long.
 Data: <p&#214;&#178;i&#156;   > 70 D6 B2 69 9C 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000029C69B311E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029C69B319A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000029C69B45CF0, 16 bytes long.
 Data: <8e&#180;i&#156;           > 38 65 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029C69B45B60, 16 bytes long.
 Data: < e&#180;i&#156;           > 10 65 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029C69B41020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000029C69B46100, 16 bytes long.
 Data: <&#232;d&#180;i&#156;           > E8 64 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029C69B453E0, 16 bytes long.
 Data: <&#192;d&#180;i&#156;           > C0 64 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029C69B45E80, 16 bytes long.
 Data: < d&#180;i&#156;           > 98 64 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029C69B45660, 16 bytes long.
 Data: <pd&#180;i&#156;           > 70 64 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029C69B448E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000029C69B45F70, 16 bytes long.
 Data: <&#200;&#241;&#178;i&#156;           > C8 F1 B2 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029C69B40900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000029C69B45520, 16 bytes long.
 Data: <&#160;&#241;&#178;i&#156;           > A0 F1 B2 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029C69B46060, 16 bytes long.
 Data: <x&#241;&#178;i&#156;           > 78 F1 B2 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029C69B45C00, 16 bytes long.
 Data: <P&#241;&#178;i&#156;           > 50 F1 B2 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029C69B45BB0, 16 bytes long.
 Data: <(&#241;&#178;i&#156;           > 28 F1 B2 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029C69B45570, 16 bytes long.
 Data: < &#241;&#178;i&#156;           > 00 F1 B2 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029C69B452F0, 16 bytes long.
 Data: <&#216;&#240;&#178;i&#156;           > D8 F0 B2 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029C69B40FC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000029C69B459D0, 16 bytes long.
 Data: <&#176;&#240;&#178;i&#156;           > B0 F0 B2 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029C69B2F0B0, 320 bytes long.
 Data: <&#208;Y&#180;i&#156;   &#192; &#180;i&#156;   > D0 59 B4 69 9C 02 00 00 C0 0F B4 69 9C 02 00 00 
{268} normal block at 0x0000029C69B46010, 16 bytes long.
 Data: <Pd&#180;i&#156;           > 50 64 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029C69B45610, 16 bytes long.
 Data: <(d&#180;i&#156;           > 28 64 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029C69B40960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000029C69B45890, 16 bytes long.
 Data: < d&#180;i&#156;           > 00 64 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029C69B40720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000029C69B45980, 16 bytes long.
 Data: <Hc&#180;i&#156;           > 48 63 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029C69B45CA0, 16 bytes long.
 Data: < c&#180;i&#156;           > 20 63 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029C69B45250, 16 bytes long.
 Data: <&#248;b&#180;i&#156;           > F8 62 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029C69B45930, 16 bytes long.
 Data: <&#208;b&#180;i&#156;           > D0 62 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029C69B454D0, 16 bytes long.
 Data: <&#168;b&#180;i&#156;           > A8 62 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029C69B461A0, 16 bytes long.
 Data: < b&#180;i&#156;           > 80 62 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029C69B45840, 16 bytes long.
 Data: <&#176;F&#180;i&#156;           > B0 46 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029C69B446B0, 40 bytes long.
 Data: <@X&#180;i&#156;   &#192;^&#139;k&#156;   > 40 58 B4 69 9C 02 00 00 C0 5E 8B 6B 9C 02 00 00 
{254} normal block at 0x0000029C69B45B10, 16 bytes long.
 Data: <`b&#180;i&#156;           > 60 62 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029C69B45FC0, 16 bytes long.
 Data: <8b&#180;i&#156;           > 38 62 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029C69B408A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000029C69B45A20, 16 bytes long.
 Data: < b&#180;i&#156;           > 10 62 B4 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000029C69B46210, 992 bytes long.
 Data: < Z&#180;i&#156;   &#160; &#180;i&#156;   > 20 5A B4 69 9C 02 00 00 A0 08 B4 69 9C 02 00 00 
{86} normal block at 0x0000029C69B40D20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000029C69B3D1C0, 16 bytes long.
 Data: <&#176;&#237;&#178;i&#156;           > B0 ED B2 69 9C 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000029C69B2EDB0, 40 bytes long.
 Data: <&#192;&#209;&#179;i&#156;     &#180;i&#156;   > C0 D1 B3 69 9C 02 00 00 20 0D B4 69 9C 02 00 00 
{63} normal block at 0x0000029C69B3DCB0, 16 bytes long.
 Data: < &#234;&#148;&#240;&#247;           > 80 EA 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029C69B3D030, 16 bytes long.
 Data: <@&#233;&#148;&#240;&#247;           > 40 E9 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029C69B3D530, 16 bytes long.
 Data: <&#248;W&#145;&#240;&#247;           > F8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029C69B3D760, 16 bytes long.
 Data: <&#216;W&#145;&#240;&#247;           > D8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029C69B3DA30, 16 bytes long.
 Data: <P &#145;&#240;&#247;           > 50 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029C69B3D990, 16 bytes long.
 Data: <0 &#145;&#240;&#247;           > 30 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029C69B3D440, 16 bytes long.
 Data: <&#224; &#145;&#240;&#247;           > E0 02 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029C69B3CF40, 16 bytes long.
 Data: <  &#145;&#240;&#247;           > 10 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029C69B3DD50, 16 bytes long.
 Data: <p &#145;&#240;&#247;           > 70 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000029C69B3D210, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 8F F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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