Task 38644286

Name p38_3_A32_A23_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND9192_1
Workunit 31589111
Created 8 May 2026, 10:45:53 UTC
Sent 8 May 2026, 10:45:57 UTC
Report deadline 13 May 2026, 10:45:57 UTC
Received 8 May 2026, 16:39:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 4 hours 27 min 25 sec
CPU time 4 hours 27 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,585.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.17 MB
Peak swap size 13.17 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:56:03 (6696): wrapper (7.9.26016): starting
06:56:03 (6696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
06:56:04 (6696): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:56:04 (6696): 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 'M:\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 'M:\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
11:33:45 (6696): C:/Windows/system32/cmd.exe exited; CPU time 16045.359375
11:33:45 (6696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 312821843 bytes.
Dumping objects ->
{3835618} normal block at 0x000001857DE54A70, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835607} normal block at 0x000001857FCA0AD0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835596} normal block at 0x000001857FCA14F0, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835585} normal block at 0x000001857FCA1730, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835574} normal block at 0x000001857FCA0FB0, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835543} normal block at 0x000001857DE54A00, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835532} normal block at 0x000001857DEB9D10, 140 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) : {3835529} normal block at 0x000001857DE4D9C0, 8 bytes long.
 Data: <  6~&#133;   > 00 00 36 7E 85 01 00 00 
{3834729} normal block at 0x000001857DEB9760, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001857DE4D6A0, 8 bytes long.
 Data: <&#160;&#216;&#227;}&#133;   > A0 D8 E3 7D 85 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001857DE42480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001857DE3E8A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001857DE562E0, 16 bytes long.
 Data: <&#200;f&#229;}&#133;           > C8 66 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001857DE55D90, 16 bytes long.
 Data: <&#160;f&#229;}&#133;           > A0 66 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001857DE4F220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001857DE559D0, 16 bytes long.
 Data: <xf&#229;}&#133;           > 78 66 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001857DE55610, 16 bytes long.
 Data: <Pf&#229;}&#133;           > 50 66 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001857DE553E0, 16 bytes long.
 Data: <(f&#229;}&#133;           > 28 66 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001857DE56290, 16 bytes long.
 Data: < f&#229;}&#133;           > 00 66 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001857DE54D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001857DE56150, 16 bytes long.
 Data: <X &#228;}&#133;           > 58 02 E4 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001857DE4FA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001857DE55AC0, 16 bytes long.
 Data: <0 &#228;}&#133;           > 30 02 E4 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001857DE561A0, 16 bytes long.
 Data: <  &#228;}&#133;           > 08 02 E4 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001857DE55C50, 16 bytes long.
 Data: <&#224; &#228;}&#133;           > E0 01 E4 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001857DE55D40, 16 bytes long.
 Data: <&#184; &#228;}&#133;           > B8 01 E4 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001857DE55480, 16 bytes long.
 Data: <  &#228;}&#133;           > 90 01 E4 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001857DE557F0, 16 bytes long.
 Data: <h &#228;}&#133;           > 68 01 E4 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001857DE4F700, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001857DE55980, 16 bytes long.
 Data: <@ &#228;}&#133;           > 40 01 E4 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001857DE40140, 320 bytes long.
 Data: < Y&#229;}&#133;    &#247;&#228;}&#133;   > 80 59 E5 7D 85 01 00 00 00 F7 E4 7D 85 01 00 00 
{278} normal block at 0x000001857DE55C00, 16 bytes long.
 Data: <&#224;e&#229;}&#133;           > E0 65 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001857DE560B0, 16 bytes long.
 Data: <&#184;e&#229;}&#133;           > B8 65 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001857DE4FE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001857DE55FC0, 16 bytes long.
 Data: < e&#229;}&#133;           > 90 65 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001857DE4FEE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001857DE56240, 16 bytes long.
 Data: <&#216;d&#229;}&#133;           > D8 64 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001857DE55E30, 16 bytes long.
 Data: <&#176;d&#229;}&#133;           > B0 64 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001857DE558E0, 16 bytes long.
 Data: < d&#229;}&#133;           > 88 64 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001857DE55BB0, 16 bytes long.
 Data: <`d&#229;}&#133;           > 60 64 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001857DE561F0, 16 bytes long.
 Data: <8d&#229;}&#133;           > 38 64 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001857DE55930, 16 bytes long.
 Data: < d&#229;}&#133;           > 10 64 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001857DE55CF0, 16 bytes long.
 Data: <&#208;N&#229;}&#133;           > D0 4E E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001857DE54ED0, 40 bytes long.
 Data: <&#240;\&#229;}&#133;    J&#229;}&#133;   > F0 5C E5 7D 85 01 00 00 00 4A E5 7D 85 01 00 00 
{264} normal block at 0x000001857DE55F70, 16 bytes long.
 Data: <&#240;c&#229;}&#133;           > F0 63 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001857DE55CA0, 16 bytes long.
 Data: <&#200;c&#229;}&#133;           > C8 63 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001857DE4F9A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001857DE55B10, 16 bytes long.
 Data: <&#160;c&#229;}&#133;           > A0 63 E5 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001857DE563A0, 992 bytes long.
 Data: < [&#229;}&#133;   &#160;&#249;&#228;}&#133;   > 10 5B E5 7D 85 01 00 00 A0 F9 E4 7D 85 01 00 00 
{96} normal block at 0x000001857DE4F8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001857DE4DB50, 16 bytes long.
 Data: < &#195;&#227;}&#133;           > 00 C3 E3 7D 85 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001857DE3C300, 40 bytes long.
 Data: <P&#219;&#228;}&#133;   &#224;&#248;&#228;}&#133;   > 50 DB E4 7D 85 01 00 00 E0 F8 E4 7D 85 01 00 00 
{73} normal block at 0x000001857DE4D330, 16 bytes long.
 Data: < &#234;2`&#246;           > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001857DE4D8D0, 16 bytes long.
 Data: <@&#233;2`&#246;           > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001857DE4D1F0, 16 bytes long.
 Data: <&#248;W/`&#246;           > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001857DE4D510, 16 bytes long.
 Data: <&#216;W/`&#246;           > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001857DE4DC90, 16 bytes long.
 Data: <P /`&#246;           > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001857DE4CED0, 16 bytes long.
 Data: <0 /`&#246;           > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001857DE4DD30, 16 bytes long.
 Data: <&#224; /`&#246;           > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001857DE4CF70, 16 bytes long.
 Data: <  /`&#246;           > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001857DE4D5B0, 16 bytes long.
 Data: <p /`&#246;           > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001857DE4DAB0, 16 bytes long.
 Data: < &#192;-`&#246;           > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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