Task 38609851

Name p38_A27_A15_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND8549_2
Workunit 31562451
Created 15 Apr 2026, 3:31:47 UTC
Sent 15 Apr 2026, 3:32:10 UTC
Report deadline 20 Apr 2026, 3:32:10 UTC
Received 15 Apr 2026, 17:20:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 45 min 10 sec
CPU time 3 hours 45 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.06 MB
Peak swap size 6.94 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:41:36 (70048): wrapper (7.9.26016): starting
15:41:36 (70048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A15_0.pdb
QB_A27_A15_0.xml
QB_A27_A15.inpcrd
QB_A27_A15_input.yaml
QB_A27_A15.pdb
QB_A27_A15.prmtop
QB_A27_A15_sys.xml
run.bat
run.sh
15:41:37 (70048): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:41:37 (70048): 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\4\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\4\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
19:19:32 (70048): C:/Windows/system32/cmd.exe exited; CPU time 13510.078125
19:19:32 (70048): 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: 272390237 bytes.
Dumping objects ->
{3835254} normal block at 0x000001C7BD336A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001C7BD337780, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001C7BD336910, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x000001C7BD336980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001C7BB72D8F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x000001C7BD24CE50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001C7BD339990, 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) : {3835165} normal block at 0x000001C7BB726EC0, 8 bytes long.
 Data: <  o&#187;&#199;   > 00 00 6F BB C7 01 00 00 
{3834551} normal block at 0x000001C7BD339580, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001C7BB7271E0, 8 bytes long.
 Data: <&#160;\3&#189;&#199;   > A0 5C 33 BD C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C7BB731A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C7BB7160C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C7BB733260, 16 bytes long.
 Data: <8@s&#187;&#199;           > 38 40 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C7BB733210, 16 bytes long.
 Data: < @s&#187;&#199;           > 10 40 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C7BB72C5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C7BB733490, 16 bytes long.
 Data: <&#232;?s&#187;&#199;           > E8 3F 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C7BB7331C0, 16 bytes long.
 Data: <&#192;?s&#187;&#199;           > C0 3F 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C7BB733030, 16 bytes long.
 Data: < ?s&#187;&#199;           > 98 3F 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C7BB733620, 16 bytes long.
 Data: <p?s&#187;&#199;           > 70 3F 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C7BB72DC70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C7BB733710, 16 bytes long.
 Data: <X`q&#187;&#199;           > 58 60 71 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C7BB72BC40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C7BB732F90, 16 bytes long.
 Data: <0`q&#187;&#199;           > 30 60 71 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C7BB7338A0, 16 bytes long.
 Data: < `q&#187;&#199;           > 08 60 71 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C7BB732F40, 16 bytes long.
 Data: <&#224;_q&#187;&#199;           > E0 5F 71 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C7BB733350, 16 bytes long.
 Data: <&#184;_q&#187;&#199;           > B8 5F 71 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C7BB733080, 16 bytes long.
 Data: < _q&#187;&#199;           > 90 5F 71 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C7BB7330D0, 16 bytes long.
 Data: <h_q&#187;&#199;           > 68 5F 71 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C7BB72C660, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001C7BB732CC0, 16 bytes long.
 Data: <@_q&#187;&#199;           > 40 5F 71 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C7BB715F40, 320 bytes long.
 Data: <&#192;,s&#187;&#199;   `&#198;r&#187;&#199;   > C0 2C 73 BB C7 01 00 00 60 C6 72 BB C7 01 00 00 
{271} normal block at 0x000001C7BB732FE0, 16 bytes long.
 Data: <P?s&#187;&#199;           > 50 3F 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C7BB732C20, 16 bytes long.
 Data: <(?s&#187;&#199;           > 28 3F 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C7BB72C240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C7BB732BD0, 16 bytes long.
 Data: < ?s&#187;&#199;           > 00 3F 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C7BB72B8E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C7BB732EF0, 16 bytes long.
 Data: <H>s&#187;&#199;           > 48 3E 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C7BB732A40, 16 bytes long.
 Data: < >s&#187;&#199;           > 20 3E 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C7BB7337B0, 16 bytes long.
 Data: <&#248;=s&#187;&#199;           > F8 3D 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C7BB732B80, 16 bytes long.
 Data: <&#208;=s&#187;&#199;           > D0 3D 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C7BB733170, 16 bytes long.
 Data: <&#168;=s&#187;&#199;           > A8 3D 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C7BB733760, 16 bytes long.
 Data: < =s&#187;&#199;           > 80 3D 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C7BB732B30, 16 bytes long.
 Data: <`&#217;r&#187;&#199;           > 60 D9 72 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C7BB72D960, 40 bytes long.
 Data: <0+s&#187;&#199;   P&#206;$&#189;&#199;   > 30 2B 73 BB C7 01 00 00 50 CE 24 BD C7 01 00 00 
{257} normal block at 0x000001C7BB732C70, 16 bytes long.
 Data: <`=s&#187;&#199;           > 60 3D 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C7BB733120, 16 bytes long.
 Data: <8=s&#187;&#199;           > 38 3D 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C7BB72BBE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C7BB7329F0, 16 bytes long.
 Data: < =s&#187;&#199;           > 10 3D 73 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C7BB733D10, 992 bytes long.
 Data: <&#240;)s&#187;&#199;   &#224;&#187;r&#187;&#199;   > F0 29 73 BB C7 01 00 00 E0 BB 72 BB C7 01 00 00 
{89} normal block at 0x000001C7BB72BE20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C7BB726E70, 16 bytes long.
 Data: <&#224;&#220;r&#187;&#199;           > E0 DC 72 BB C7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C7BB72DCE0, 40 bytes long.
 Data: <pnr&#187;&#199;    &#190;r&#187;&#199;   > 70 6E 72 BB C7 01 00 00 20 BE 72 BB C7 01 00 00 
{66} normal block at 0x000001C7BB726C90, 16 bytes long.
 Data: < &#234;6&#175;&#246;           > 80 EA 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C7BB727550, 16 bytes long.
 Data: <@&#233;6&#175;&#246;           > 40 E9 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C7BB726BF0, 16 bytes long.
 Data: <&#248;W3&#175;&#246;           > F8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C7BB727280, 16 bytes long.
 Data: <&#216;W3&#175;&#246;           > D8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C7BB7270F0, 16 bytes long.
 Data: <P 3&#175;&#246;           > 50 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C7BB7275F0, 16 bytes long.
 Data: <0 3&#175;&#246;           > 30 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C7BB727140, 16 bytes long.
 Data: <&#224; 3&#175;&#246;           > E0 02 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C7BB726F10, 16 bytes long.
 Data: <  3&#175;&#246;           > 10 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C7BB726AB0, 16 bytes long.
 Data: <p 3&#175;&#246;           > 70 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C7BB7274B0, 16 bytes long.
 Data: < &#192;1&#175;&#246;           > 18 C0 31 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra