Task 38624059

Name p38_A04_A29_r0_2-QUICO_ATM_OpenFF_p38-4-6-RND8126_1
Workunit 31574056
Created 22 Apr 2026, 9:32:12 UTC
Sent 22 Apr 2026, 9:32:18 UTC
Report deadline 27 Apr 2026, 9:32:18 UTC
Received 23 Apr 2026, 14:21:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 579022
Run time 1 days 4 hours 38 min 59 sec
CPU time 1 days 4 hours 38 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,394.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.00 MB
Peak swap size 8.24 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:50:28 (8032): wrapper (7.9.26016): starting
05:50:28 (8032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
05:50:30 (8032): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:50:30 (8032): 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\7\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\7\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
10:20:09 (8032): C:/Windows/system32/cmd.exe exited; CPU time 103139.421875
10:20:09 (8032): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 1629004927 bytes.
Dumping objects ->
{3835480} normal block at 0x0000020CB0F95160, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000020CB0F94FA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835458} normal block at 0x0000020CB0F95470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835447} normal block at 0x0000020CB0F95080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835436} normal block at 0x0000020CB0F952B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835405} normal block at 0x0000020CB2E04500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x0000020CB0F8B5D0, 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) : {3835391} normal block at 0x0000020CB0F8D800, 8 bytes long.
 Data: <  T&#177;    > 00 00 54 B1 0C 02 00 00 
{3834674} normal block at 0x0000020CB0F8B4C0, 200 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 0x0000020CB0F8E070, 8 bytes long.
 Data: <&#160;&#216;&#247;&#176;    > A0 D8 F7 B0 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020CB0F80C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020CB0F820E0, 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 0x0000020CB0F962F0, 16 bytes long.
 Data: <hh&#249;&#176;            > 68 68 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020CB0F962A0, 16 bytes long.
 Data: <@h&#249;&#176;            > 40 68 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020CB0F916C0, 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 0x0000020CB0F95E40, 16 bytes long.
 Data: < h&#249;&#176;            > 18 68 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020CB0F95AD0, 16 bytes long.
 Data: <&#240;g&#249;&#176;            > F0 67 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020CB0F96250, 16 bytes long.
 Data: <&#200;g&#249;&#176;            > C8 67 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020CB0F95A80, 16 bytes long.
 Data: <&#160;g&#249;&#176;            > A0 67 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020CB0F951D0, 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 0x0000020CB0F95DA0, 16 bytes long.
 Data: <&#248;&#243;&#247;&#176;            > F8 F3 F7 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020CB0F912A0, 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 0x0000020CB0F958F0, 16 bytes long.
 Data: <&#208;&#243;&#247;&#176;            > D0 F3 F7 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020CB0F95D00, 16 bytes long.
 Data: <&#168;&#243;&#247;&#176;            > A8 F3 F7 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020CB0F95B20, 16 bytes long.
 Data: < &#243;&#247;&#176;            > 80 F3 F7 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020CB0F958A0, 16 bytes long.
 Data: <X&#243;&#247;&#176;            > 58 F3 F7 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020CB0F95F30, 16 bytes long.
 Data: <0&#243;&#247;&#176;            > 30 F3 F7 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020CB0F96160, 16 bytes long.
 Data: < &#243;&#247;&#176;            > 08 F3 F7 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020CB0F91360, 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 0x0000020CB0F95BC0, 16 bytes long.
 Data: <&#224;&#242;&#247;&#176;            > E0 F2 F7 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020CB0F7F2E0, 320 bytes long.
 Data: <&#192;[&#249;&#176;    ` &#249;&#176;    > C0 5B F9 B0 0C 02 00 00 60 13 F9 B0 0C 02 00 00 
{275} normal block at 0x0000020CB0F95C10, 16 bytes long.
 Data: < g&#249;&#176;            > 80 67 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020CB0F95EE0, 16 bytes long.
 Data: <Xg&#249;&#176;            > 58 67 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020CB0F90E20, 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 0x0000020CB0F955D0, 16 bytes long.
 Data: <0g&#249;&#176;            > 30 67 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020CB0F91BA0, 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 0x0000020CB0F95800, 16 bytes long.
 Data: <xf&#249;&#176;            > 78 66 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020CB0F95D50, 16 bytes long.
 Data: <Pf&#249;&#176;            > 50 66 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020CB0F96020, 16 bytes long.
 Data: <(f&#249;&#176;            > 28 66 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020CB0F960C0, 16 bytes long.
 Data: < f&#249;&#176;            > 00 66 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020CB0F95850, 16 bytes long.
 Data: <&#216;e&#249;&#176;            > D8 65 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020CB0F95A30, 16 bytes long.
 Data: <&#176;e&#249;&#176;            > B0 65 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020CB0F96200, 16 bytes long.
 Data: < P&#249;&#176;            > 10 50 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020CB0F95010, 40 bytes long.
 Data: < b&#249;&#176;     E&#224;&#178;    > 00 62 F9 B0 0C 02 00 00 00 45 E0 B2 0C 02 00 00 
{261} normal block at 0x0000020CB0F95CB0, 16 bytes long.
 Data: < e&#249;&#176;            > 90 65 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020CB0F959E0, 16 bytes long.
 Data: <he&#249;&#176;            > 68 65 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020CB0F910C0, 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 0x0000020CB0F95FD0, 16 bytes long.
 Data: <@e&#249;&#176;            > 40 65 F9 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020CB0F96540, 992 bytes long.
 Data: <&#208;_&#249;&#176;    &#192; &#249;&#176;    > D0 5F F9 B0 0C 02 00 00 C0 10 F9 B0 0C 02 00 00 
{93} normal block at 0x0000020CB0F90CA0, 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 0x0000020CB0F8D7B0, 16 bytes long.
 Data: < &#212;&#247;&#176;            > 00 D4 F7 B0 0C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020CB0F7D400, 40 bytes long.
 Data: <&#176;&#215;&#248;&#176;    &#160; &#249;&#176;    > B0 D7 F8 B0 0C 02 00 00 A0 0C F9 B0 0C 02 00 00 
{70} normal block at 0x0000020CB0F8DB20, 16 bytes long.
 Data: < &#234;9&#248;&#246;           > 80 EA 39 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020CB0F8DCB0, 16 bytes long.
 Data: <@&#233;9&#248;&#246;           > 40 E9 39 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020CB0F8D6C0, 16 bytes long.
 Data: <&#248;W6&#248;&#246;           > F8 57 36 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020CB0F8DE40, 16 bytes long.
 Data: <&#216;W6&#248;&#246;           > D8 57 36 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020CB0F8D2B0, 16 bytes long.
 Data: <P 6&#248;&#246;           > 50 04 36 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020CB0F8DD00, 16 bytes long.
 Data: <0 6&#248;&#246;           > 30 04 36 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020CB0F8D9E0, 16 bytes long.
 Data: <&#224; 6&#248;&#246;           > E0 02 36 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020CB0F8D4E0, 16 bytes long.
 Data: <  6&#248;&#246;           > 10 04 36 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020CB0F8D3A0, 16 bytes long.
 Data: <p 6&#248;&#246;           > 70 04 36 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020CB0F8D530, 16 bytes long.
 Data: < &#192;4&#248;&#246;           > 18 C0 34 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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