Task 38618333

Name p38_A27_A22_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND9689_0
Workunit 31569845
Created 18 Apr 2026, 11:59:31 UTC
Sent 18 Apr 2026, 11:59:39 UTC
Report deadline 23 Apr 2026, 11:59:39 UTC
Received 18 Apr 2026, 23:35:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 3 hours 21 min 33 sec
CPU time 3 hours 21 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.24 MB
Peak swap size 6.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:16:17 (34144): wrapper (7.9.26016): starting
22:16:17 (34144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
22:16:18 (34144): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:16:18 (34144): 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\1\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\1\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
01:34:24 (34144): C:/Windows/system32/cmd.exe exited; CPU time 12093.406250
01:34:24 (34144): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 203622489 bytes.
Dumping objects ->
{3835275} normal block at 0x000001A7EAE8A3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001A7EAE8A340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001A7EAE65460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001A7EAE65310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001A7EAE652A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001A7ECAD71D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001A7ECAEE660, 102 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) : {3835186} normal block at 0x000001A7EAE5D5B0, 8 bytes long.
 Data: <  &#224;&#234;&#167;   > 00 00 E0 EA A7 01 00 00 
{3834568} normal block at 0x000001A7ECAEE710, 102 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 0x000001A7EAE5DE70, 8 bytes long.
 Data: < &#217;&#228;&#234;&#167;   > 10 D9 E4 EA A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A7EAE510C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A7EAE52540, 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 0x000001A7EAE66530, 16 bytes long.
 Data: < n&#230;&#234;&#167;           > 18 6E E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A7EAE663A0, 16 bytes long.
 Data: <&#240;m&#230;&#234;&#167;           > F0 6D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A7EAE61C10, 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 0x000001A7EAE65EF0, 16 bytes long.
 Data: <&#200;m&#230;&#234;&#167;           > C8 6D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A7EAE66A80, 16 bytes long.
 Data: <&#160;m&#230;&#234;&#167;           > A0 6D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7EAE65DB0, 16 bytes long.
 Data: <xm&#230;&#234;&#167;           > 78 6D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A7EAE66490, 16 bytes long.
 Data: <Pm&#230;&#234;&#167;           > 50 6D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A7EAE654D0, 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 0x000001A7EAE65E50, 16 bytes long.
 Data: <  &#230;&#234;&#167;           > 88 0E E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A7EAE61790, 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 0x000001A7EAE668F0, 16 bytes long.
 Data: <` &#230;&#234;&#167;           > 60 0E E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7EAE65E00, 16 bytes long.
 Data: <8 &#230;&#234;&#167;           > 38 0E E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7EAE66260, 16 bytes long.
 Data: <  &#230;&#234;&#167;           > 10 0E E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A7EAE66170, 16 bytes long.
 Data: <&#232; &#230;&#234;&#167;           > E8 0D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A7EAE66440, 16 bytes long.
 Data: <&#192; &#230;&#234;&#167;           > C0 0D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A7EAE669E0, 16 bytes long.
 Data: <  &#230;&#234;&#167;           > 98 0D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A7EAE61310, 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 0x000001A7EAE664E0, 16 bytes long.
 Data: <p &#230;&#234;&#167;           > 70 0D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A7EAE60D70, 320 bytes long.
 Data: <&#224;d&#230;&#234;&#167;     &#230;&#234;&#167;   > E0 64 E6 EA A7 01 00 00 10 13 E6 EA A7 01 00 00 
{275} normal block at 0x000001A7EAE660D0, 16 bytes long.
 Data: <0m&#230;&#234;&#167;           > 30 6D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A7EAE65D60, 16 bytes long.
 Data: < m&#230;&#234;&#167;           > 08 6D E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A7EAE618B0, 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 0x000001A7EAE66350, 16 bytes long.
 Data: <&#224;l&#230;&#234;&#167;           > E0 6C E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7EAE61E50, 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 0x000001A7EAE66120, 16 bytes long.
 Data: <(l&#230;&#234;&#167;           > 28 6C E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7EAE66080, 16 bytes long.
 Data: < l&#230;&#234;&#167;           > 00 6C E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7EAE65EA0, 16 bytes long.
 Data: <&#216;k&#230;&#234;&#167;           > D8 6B E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A7EAE65C70, 16 bytes long.
 Data: <&#176;k&#230;&#234;&#167;           > B0 6B E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A7EAE66210, 16 bytes long.
 Data: < k&#230;&#234;&#167;           > 88 6B E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A7EAE65C20, 16 bytes long.
 Data: <`k&#230;&#234;&#167;           > 60 6B E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A7EAE66940, 16 bytes long.
 Data: <&#176;U&#230;&#234;&#167;           > B0 55 E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A7EAE655B0, 40 bytes long.
 Data: <@i&#230;&#234;&#167;   &#208;q&#173;&#236;&#167;   > 40 69 E6 EA A7 01 00 00 D0 71 AD EC A7 01 00 00 
{261} normal block at 0x000001A7EAE65BD0, 16 bytes long.
 Data: <@k&#230;&#234;&#167;           > 40 6B E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A7EAE65D10, 16 bytes long.
 Data: < k&#230;&#234;&#167;           > 18 6B E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A7EAE61BB0, 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 0x000001A7EAE66800, 16 bytes long.
 Data: <&#240;j&#230;&#234;&#167;           > F0 6A E6 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A7EAE66AF0, 992 bytes long.
 Data: < h&#230;&#234;&#167;   &#176; &#230;&#234;&#167;   > 00 68 E6 EA A7 01 00 00 B0 1B E6 EA A7 01 00 00 
{93} normal block at 0x000001A7EAE612B0, 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 0x000001A7EAE5DA10, 16 bytes long.
 Data: < &#200;&#228;&#234;&#167;           > 80 C8 E4 EA A7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A7EAE4C880, 40 bytes long.
 Data: < &#218;&#229;&#234;&#167;   &#176; &#230;&#234;&#167;   > 10 DA E5 EA A7 01 00 00 B0 12 E6 EA A7 01 00 00 
{70} normal block at 0x000001A7EAE5D380, 16 bytes long.
 Data: < &#234;H+&#247;           > 80 EA 48 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A7EAE5D600, 16 bytes long.
 Data: <@&#233;H+&#247;           > 40 E9 48 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A7EAE5D920, 16 bytes long.
 Data: <&#248;WE+&#247;           > F8 57 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A7EAE5D9C0, 16 bytes long.
 Data: <&#216;WE+&#247;           > D8 57 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A7EAE5DC40, 16 bytes long.
 Data: <P E+&#247;           > 50 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A7EAE5E1E0, 16 bytes long.
 Data: <0 E+&#247;           > 30 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A7EAE5D790, 16 bytes long.
 Data: <&#224; E+&#247;           > E0 02 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A7EAE5DCE0, 16 bytes long.
 Data: <  E+&#247;           > 10 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A7EAE5D8D0, 16 bytes long.
 Data: <p E+&#247;           > 70 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A7EAE5D560, 16 bytes long.
 Data: < &#192;C+&#247;           > 18 C0 43 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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