Task 38621345

Name p38_2_A34_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND7836_0
Workunit 31572227
Created 20 Apr 2026, 9:00:07 UTC
Sent 20 Apr 2026, 9:00:16 UTC
Report deadline 25 Apr 2026, 9:00:16 UTC
Received 21 Apr 2026, 13:03:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 4 hours 25 min 6 sec
CPU time 4 hours 25 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.96 MB
Peak swap size 12.87 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:42:06 (22300): wrapper (7.9.26016): starting
10:42:06 (22300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
10:42:08 (22300): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:42:08 (22300): 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
15:02:53 (22300): C:/Windows/system32/cmd.exe exited; CPU time 15906.843750
15:02:53 (22300): 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: 253781253 bytes.
Dumping objects ->
{3835281} normal block at 0x000002D46BC9BF50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000002D46BC9C110, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000002D46BC9B620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x000002D46BC9BE70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000002D46BC9C2D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x000002D46DA36B40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000002D46DA51020, 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) : {3835192} normal block at 0x000002D46BC6F510, 8 bytes long.
 Data: <  &#192;k&#212;   > 00 00 C0 6B D4 02 00 00 
{3834568} normal block at 0x000002D46DA512E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002D46BC6ED40, 8 bytes long.
 Data: <`y&#199;k&#212;   > 60 79 C7 6B D4 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002D46BC62890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D46BC63D10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002D46BC78B70, 16 bytes long.
 Data: <(&#146;&#199;k&#212;           > 28 92 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D46BC78850, 16 bytes long.
 Data: < &#146;&#199;k&#212;           > 00 92 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D46BC72940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002D46BC78350, 16 bytes long.
 Data: <&#216;&#145;&#199;k&#212;           > D8 91 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D46BC784E0, 16 bytes long.
 Data: <&#176;&#145;&#199;k&#212;           > B0 91 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D46BC78580, 16 bytes long.
 Data: < &#145;&#199;k&#212;           > 88 91 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D46BC78800, 16 bytes long.
 Data: <`&#145;&#199;k&#212;           > 60 91 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D46BC75830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002D46BC78210, 16 bytes long.
 Data: <( &#198;k&#212;           > 28 0C C6 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D46BC73300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002D46BC78490, 16 bytes long.
 Data: <  &#198;k&#212;           > 00 0C C6 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D46BC780D0, 16 bytes long.
 Data: <&#216; &#198;k&#212;           > D8 0B C6 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D46BC78530, 16 bytes long.
 Data: <&#176; &#198;k&#212;           > B0 0B C6 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D46BC78440, 16 bytes long.
 Data: <  &#198;k&#212;           > 88 0B C6 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D46BC78940, 16 bytes long.
 Data: <` &#198;k&#212;           > 60 0B C6 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D46BC78CB0, 16 bytes long.
 Data: <8 &#198;k&#212;           > 38 0B C6 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D46BC72520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002D46BC78710, 16 bytes long.
 Data: <  &#198;k&#212;           > 10 0B C6 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D46BC60B10, 320 bytes long.
 Data: < &#135;&#199;k&#212;    %&#199;k&#212;   > 10 87 C7 6B D4 02 00 00 20 25 C7 6B D4 02 00 00 
{277} normal block at 0x000002D46BC78170, 16 bytes long.
 Data: <@&#145;&#199;k&#212;           > 40 91 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D46BC77F40, 16 bytes long.
 Data: < &#145;&#199;k&#212;           > 18 91 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D46BC732A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002D46BC78620, 16 bytes long.
 Data: <&#240; &#199;k&#212;           > F0 90 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D46BC72E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002D46BC78A80, 16 bytes long.
 Data: <8 &#199;k&#212;           > 38 90 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D46BC78BC0, 16 bytes long.
 Data: <  &#199;k&#212;           > 10 90 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D46BC78B20, 16 bytes long.
 Data: <&#232; &#199;k&#212;           > E8 8F C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D46BC785D0, 16 bytes long.
 Data: <&#192; &#199;k&#212;           > C0 8F C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D46BC78760, 16 bytes long.
 Data: <  &#199;k&#212;           > 98 8F C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D46BC786C0, 16 bytes long.
 Data: <p &#199;k&#212;           > 70 8F C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D46BC78120, 16 bytes long.
 Data: <&#240;Y&#199;k&#212;           > F0 59 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D46BC759F0, 40 bytes long.
 Data: <  &#199;k&#212;   @k&#163;m&#212;   > 20 81 C7 6B D4 02 00 00 40 6B A3 6D D4 02 00 00 
{263} normal block at 0x000002D46BC78D50, 16 bytes long.
 Data: <P &#199;k&#212;           > 50 8F C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D46BC789E0, 16 bytes long.
 Data: <( &#199;k&#212;           > 28 8F C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D46BC73120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002D46BC788A0, 16 bytes long.
 Data: <  &#199;k&#212;           > 00 8F C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D46BC78F00, 992 bytes long.
 Data: <&#160; &#199;k&#212;    1&#199;k&#212;   > A0 88 C7 6B D4 02 00 00 20 31 C7 6B D4 02 00 00 
{95} normal block at 0x000002D46BC72AC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002D46BC6ECA0, 16 bytes long.
 Data: <PW&#199;k&#212;           > 50 57 C7 6B D4 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002D46BC75750, 40 bytes long.
 Data: <&#160;&#236;&#198;k&#212;   &#192;*&#199;k&#212;   > A0 EC C6 6B D4 02 00 00 C0 2A C7 6B D4 02 00 00 
{72} normal block at 0x000002D46BC6F330, 16 bytes long.
 Data: < &#234;vv&#246;           > 80 EA 76 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D46BC6F290, 16 bytes long.
 Data: <@&#233;vv&#246;           > 40 E9 76 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D46BC6F6A0, 16 bytes long.
 Data: <&#248;Wsv&#246;           > F8 57 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D46BC6EC00, 16 bytes long.
 Data: <&#216;Wsv&#246;           > D8 57 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D46BC6F1F0, 16 bytes long.
 Data: <P sv&#246;           > 50 04 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D46BC6F830, 16 bytes long.
 Data: <0 sv&#246;           > 30 04 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D46BC6F470, 16 bytes long.
 Data: <&#224; sv&#246;           > E0 02 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D46BC6F600, 16 bytes long.
 Data: <  sv&#246;           > 10 04 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D46BC6F380, 16 bytes long.
 Data: <p sv&#246;           > 70 04 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D46BC6F2E0, 16 bytes long.
 Data: < &#192;qv&#246;           > 18 C0 71 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra