Task 38618410

Name p38_2_A05_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND2215_0
Workunit 31569910
Created 18 Apr 2026, 12:34:56 UTC
Sent 18 Apr 2026, 12:35:02 UTC
Report deadline 23 Apr 2026, 12:35:02 UTC
Received 18 Apr 2026, 16:40:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 3 hours 57 min 37 sec
CPU time 3 hours 57 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.68 MB
Peak swap size 9.76 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:53:27 (31320): wrapper (7.9.26016): starting
07:53:27 (31320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
07:53:28 (31320): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:53:28 (31320): 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
11:45:11 (31320): C:/Windows/system32/cmd.exe exited; CPU time 14257.296875
11:45:11 (31320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 252816757 bytes.
Dumping objects ->
{3835219} normal block at 0x000001E5B0499DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001E5B049A520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001E5B049A3D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001E5B049A4B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001E5B0499F00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001E5B21E5140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835131} normal block at 0x000001E5B0469AD0, 8 bytes long.
 Data: <  B&#176;&#229;   > 00 00 42 B0 E5 01 00 00 
{3833973} normal block at 0x000001E5B0469FD0, 8 bytes long.
 Data: <&#160;&#224;E&#176;&#229;   > A0 E0 45 B0 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E5B0461F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001E5B045F490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001E5B04772A0, 16 bytes long.
 Data: <8vG&#176;&#229;           > 38 76 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E5B0476800, 16 bytes long.
 Data: < vG&#176;&#229;           > 10 76 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E5B04707D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001E5B0476CB0, 16 bytes long.
 Data: <&#232;uG&#176;&#229;           > E8 75 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E5B0476850, 16 bytes long.
 Data: <&#192;uG&#176;&#229;           > C0 75 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E5B0476F80, 16 bytes long.
 Data: < uG&#176;&#229;           > 98 75 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E5B0476440, 16 bytes long.
 Data: <puG&#176;&#229;           > 70 75 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E5B0472830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001E5B0476760, 16 bytes long.
 Data: <  F&#176;&#229;           > 18 16 46 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E5B0470D10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001E5B0476C60, 16 bytes long.
 Data: <&#240; F&#176;&#229;           > F0 15 46 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E5B04771B0, 16 bytes long.
 Data: <&#200; F&#176;&#229;           > C8 15 46 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5B0476C10, 16 bytes long.
 Data: <&#160; F&#176;&#229;           > A0 15 46 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5B0476F30, 16 bytes long.
 Data: <x F&#176;&#229;           > 78 15 46 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5B0476BC0, 16 bytes long.
 Data: <P F&#176;&#229;           > 50 15 46 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E5B04766C0, 16 bytes long.
 Data: <( F&#176;&#229;           > 28 15 46 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E5B046FE70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001E5B0477110, 16 bytes long.
 Data: <  F&#176;&#229;           > 00 15 46 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E5B0461500, 320 bytes long.
 Data: < qG&#176;&#229;   p&#254;F&#176;&#229;   > 10 71 47 B0 E5 01 00 00 70 FE 46 B0 E5 01 00 00 
{282} normal block at 0x000001E5B04769E0, 16 bytes long.
 Data: <PuG&#176;&#229;           > 50 75 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5B0476B70, 16 bytes long.
 Data: <(uG&#176;&#229;           > 28 75 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5B046FF30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001E5B0476AD0, 16 bytes long.
 Data: < uG&#176;&#229;           > 00 75 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E5B0470590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001E5B0476940, 16 bytes long.
 Data: <HtG&#176;&#229;           > 48 74 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E5B0476670, 16 bytes long.
 Data: < tG&#176;&#229;           > 20 74 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5B0477160, 16 bytes long.
 Data: <&#248;sG&#176;&#229;           > F8 73 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5B0476990, 16 bytes long.
 Data: <&#208;sG&#176;&#229;           > D0 73 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E5B04768F0, 16 bytes long.
 Data: <&#168;sG&#176;&#229;           > A8 73 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5B0476B20, 16 bytes long.
 Data: < sG&#176;&#229;           > 80 73 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E5B0476490, 16 bytes long.
 Data: < )G&#176;&#229;           > 10 29 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5B0472910, 40 bytes long.
 Data: < dG&#176;&#229;   @Q &#178;&#229;   > 90 64 47 B0 E5 01 00 00 40 51 1E B2 E5 01 00 00 
{268} normal block at 0x000001E5B0476A80, 16 bytes long.
 Data: <`sG&#176;&#229;           > 60 73 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E5B04767B0, 16 bytes long.
 Data: <8sG&#176;&#229;           > 38 73 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5B0470170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001E5B0476530, 16 bytes long.
 Data: < sG&#176;&#229;           > 10 73 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5B0477310, 992 bytes long.
 Data: <0eG&#176;&#229;   p G&#176;&#229;   > 30 65 47 B0 E5 01 00 00 70 01 47 B0 E5 01 00 00 
{100} normal block at 0x000001E5B0470470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001E5B046A5C0, 16 bytes long.
 Data: <P'G&#176;&#229;           > 50 27 47 B0 E5 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001E5B0472750, 40 bytes long.
 Data: <&#192;&#165;F&#176;&#229;   p G&#176;&#229;   > C0 A5 46 B0 E5 01 00 00 70 04 47 B0 E5 01 00 00 
{77} normal block at 0x000001E5B046A700, 16 bytes long.
 Data: < &#234;}F&#247;           > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001E5B046A390, 16 bytes long.
 Data: <@&#233;}F&#247;           > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E5B046A840, 16 bytes long.
 Data: <&#248;WzF&#247;           > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E5B0469F80, 16 bytes long.
 Data: <&#216;WzF&#247;           > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E5B0469A80, 16 bytes long.
 Data: <P zF&#247;           > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E5B046A6B0, 16 bytes long.
 Data: <0 zF&#247;           > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E5B046A7F0, 16 bytes long.
 Data: <&#224; zF&#247;           > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E5B046A0C0, 16 bytes long.
 Data: <  zF&#247;           > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E5B046A750, 16 bytes long.
 Data: <p zF&#247;           > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E5B046A4D0, 16 bytes long.
 Data: < &#192;xF&#247;           > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra