Task 38609236

Name p38_A27_A18_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND0614_1
Workunit 31561602
Created 14 Apr 2026, 22:03:48 UTC
Sent 14 Apr 2026, 22:03:54 UTC
Report deadline 19 Apr 2026, 22:03:54 UTC
Received 16 Apr 2026, 0:55:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642839
Run time 20 hours 58 min 35 sec
CPU time 20 hours 53 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,493.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 815.86 MB
Peak swap size 3.70 GB
Peak disk usage 3.33 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:58:43 (4140): wrapper (7.9.26016): starting
05:58:43 (4140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
05:58:45 (4140): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:58:45 (4140): 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\0\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\0\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
02:55:20 (4140): C:/Windows/system32/cmd.exe exited; CPU time 75234.687500
02:55:20 (4140): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 1026791267 bytes.
Dumping objects ->
{3835449} normal block at 0x0000029BC31573C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000029BC31568D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000029BC3157350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x0000029BC3156940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x0000029BC3156860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x0000029BC4C3C940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x0000029BC4C34000, 141 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) : {3835360} normal block at 0x0000029BC31277B0, 8 bytes long.
 Data: <   &#195;&#155;   > 00 00 0E C3 9B 02 00 00 
{3834642} normal block at 0x0000029BC4C33F30, 141 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 0x0000029BC3127CB0, 8 bytes long.
 Data: <`k&#205;&#196;&#155;   > 60 6B CD C4 9B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000029BC3132150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029BC311B1E0, 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 0x0000029BC3133DC0, 16 bytes long.
 Data: < C &#195;&#155;           > 88 43 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029BC31335F0, 16 bytes long.
 Data: <`C &#195;&#155;           > 60 43 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029BC312BEA0, 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 0x0000029BC3133D20, 16 bytes long.
 Data: <8C &#195;&#155;           > 38 43 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029BC3133460, 16 bytes long.
 Data: < C &#195;&#155;           > 10 43 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029BC3133CD0, 16 bytes long.
 Data: <&#232;B &#195;&#155;           > E8 42 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029BC3133690, 16 bytes long.
 Data: <&#192;B &#195;&#155;           > C0 42 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029BC312E3C0, 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 0x0000029BC3133BE0, 16 bytes long.
 Data: <&#232;b &#195;&#155;           > E8 62 11 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029BC312BC00, 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 0x0000029BC3133B90, 16 bytes long.
 Data: <&#192;b &#195;&#155;           > C0 62 11 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029BC3133FF0, 16 bytes long.
 Data: < b &#195;&#155;           > 98 62 11 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029BC3133D70, 16 bytes long.
 Data: <pb &#195;&#155;           > 70 62 11 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029BC3133410, 16 bytes long.
 Data: <Hb &#195;&#155;           > 48 62 11 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029BC3133550, 16 bytes long.
 Data: < b &#195;&#155;           > 20 62 11 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029BC31335A0, 16 bytes long.
 Data: <&#248;a &#195;&#155;           > F8 61 11 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029BC312BBA0, 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 0x0000029BC3133AA0, 16 bytes long.
 Data: <&#208;a &#195;&#155;           > D0 61 11 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029BC31161D0, 320 bytes long.
 Data: <&#160;: &#195;&#155;   &#160;&#187; &#195;&#155;   > A0 3A 13 C3 9B 02 00 00 A0 BB 12 C3 9B 02 00 00 
{273} normal block at 0x0000029BC3133190, 16 bytes long.
 Data: <&#160;B &#195;&#155;           > A0 42 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029BC3133AF0, 16 bytes long.
 Data: <xB &#195;&#155;           > 78 42 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029BC312BB40, 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 0x0000029BC3133870, 16 bytes long.
 Data: <PB &#195;&#155;           > 50 42 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029BC312C2C0, 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 0x0000029BC31332D0, 16 bytes long.
 Data: < A &#195;&#155;           > 98 41 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029BC3133A50, 16 bytes long.
 Data: <pA &#195;&#155;           > 70 41 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029BC3133A00, 16 bytes long.
 Data: <HA &#195;&#155;           > 48 41 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029BC31338C0, 16 bytes long.
 Data: < A &#195;&#155;           > 20 41 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029BC3133E60, 16 bytes long.
 Data: <&#248;@ &#195;&#155;           > F8 40 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029BC3133C80, 16 bytes long.
 Data: <&#208;@ &#195;&#155;           > D0 40 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029BC31339B0, 16 bytes long.
 Data: <&#224;&#226; &#195;&#155;           > E0 E2 12 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029BC312E2E0, 40 bytes long.
 Data: <&#176;9 &#195;&#155;   @&#201;&#195;&#196;&#155;   > B0 39 13 C3 9B 02 00 00 40 C9 C3 C4 9B 02 00 00 
{259} normal block at 0x0000029BC3133960, 16 bytes long.
 Data: <&#176;@ &#195;&#155;           > B0 40 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029BC3133EB0, 16 bytes long.
 Data: < @ &#195;&#155;           > 88 40 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029BC312BD80, 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 0x0000029BC3133820, 16 bytes long.
 Data: <`@ &#195;&#155;           > 60 40 13 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029BC3134060, 992 bytes long.
 Data: < 8 &#195;&#155;    &#189; &#195;&#155;   > 20 38 13 C3 9B 02 00 00 80 BD 12 C3 9B 02 00 00 
{91} normal block at 0x0000029BC312C1A0, 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 0x0000029BC31275D0, 16 bytes long.
 Data: <@&#224; &#195;&#155;           > 40 E0 12 C3 9B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000029BC312E040, 40 bytes long.
 Data: <&#208;u &#195;&#155;   &#160;&#193; &#195;&#155;   > D0 75 12 C3 9B 02 00 00 A0 C1 12 C3 9B 02 00 00 
{68} normal block at 0x0000029BC31273F0, 16 bytes long.
 Data: < &#234;Y&#204;&#246;           > 80 EA 59 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029BC3127170, 16 bytes long.
 Data: <@&#233;Y&#204;&#246;           > 40 E9 59 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029BC3127AD0, 16 bytes long.
 Data: <&#248;WV&#204;&#246;           > F8 57 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029BC3127C60, 16 bytes long.
 Data: <&#216;WV&#204;&#246;           > D8 57 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029BC31278A0, 16 bytes long.
 Data: <P V&#204;&#246;           > 50 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029BC31273A0, 16 bytes long.
 Data: <0 V&#204;&#246;           > 30 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029BC3127A80, 16 bytes long.
 Data: <&#224; V&#204;&#246;           > E0 02 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029BC31279E0, 16 bytes long.
 Data: <  V&#204;&#246;           > 10 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029BC3127120, 16 bytes long.
 Data: <p V&#204;&#246;           > 70 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029BC31274E0, 16 bytes long.
 Data: < &#192;T&#204;&#246;           > 18 C0 54 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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