Task 38623334

Name p38_2_A27_A25_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND8319_0
Workunit 31573962
Created 21 Apr 2026, 10:36:29 UTC
Sent 21 Apr 2026, 10:36:31 UTC
Report deadline 26 Apr 2026, 10:36:31 UTC
Received 21 Apr 2026, 14:57:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 4 hours 17 min 3 sec
CPU time 4 hours 15 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.56 MB
Peak swap size 8.42 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:40:06 (40448): wrapper (7.9.26016): starting
06:40:06 (40448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
06:40:07 (40448): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:40:07 (40448): 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\12\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\12\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
10:56:31 (40448): C:/Windows/system32/cmd.exe exited; CPU time 15335.875000
10:56:31 (40448): 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: 302482481 bytes.
Dumping objects ->
{3835219} normal block at 0x00000185189C4950, 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 0x00000185189C48E0, 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 0x00000185189C4BF0, 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 0x00000185189C4720, 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 0x00000185189C4B80, 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 0x000001851A88AF40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001851A89E220, 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) : {3835130} normal block at 0x00000185189BCCE0, 8 bytes long.
 Data: <  &#239; &#133;   > 00 00 EF 18 85 01 00 00 
{3834528} normal block at 0x000001851A89E9B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000185189BD690, 8 bytes long.
 Data: < C&#142; &#133;   > 20 43 8E 1A 85 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000185189B1BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000185189AE980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000185189C5A80, 16 bytes long.
 Data: <Xd&#156; &#133;           > 58 64 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000185189C5A30, 16 bytes long.
 Data: <0d&#156; &#133;           > 30 64 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000185189C0700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000185189C5D00, 16 bytes long.
 Data: < d&#156; &#133;           > 08 64 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000185189C59E0, 16 bytes long.
 Data: <&#224;c&#156; &#133;           > E0 63 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000185189C5990, 16 bytes long.
 Data: <&#184;c&#156; &#133;           > B8 63 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000185189C5DF0, 16 bytes long.
 Data: < c&#156; &#133;           > 90 63 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000185189C49C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000185189C5800, 16 bytes long.
 Data: <&#200; &#155; &#133;           > C8 07 9B 18 85 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000185189C0BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000185189C58F0, 16 bytes long.
 Data: <&#160; &#155; &#133;           > A0 07 9B 18 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000185189C5300, 16 bytes long.
 Data: <x &#155; &#133;           > 78 07 9B 18 85 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000185189C5940, 16 bytes long.
 Data: <P &#155; &#133;           > 50 07 9B 18 85 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000185189C60C0, 16 bytes long.
 Data: <( &#155; &#133;           > 28 07 9B 18 85 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000185189C52B0, 16 bytes long.
 Data: <  &#155; &#133;           > 00 07 9B 18 85 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000185189C5F30, 16 bytes long.
 Data: <&#216; &#155; &#133;           > D8 06 9B 18 85 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000185189C06A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000185189C54E0, 16 bytes long.
 Data: <&#176; &#155; &#133;           > B0 06 9B 18 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000185189B06B0, 320 bytes long.
 Data: <&#224;T&#156; &#133;   &#160; &#156; &#133;   > E0 54 9C 18 85 01 00 00 A0 06 9C 18 85 01 00 00 
{269} normal block at 0x00000185189C57B0, 16 bytes long.
 Data: <pc&#156; &#133;           > 70 63 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000185189C5B20, 16 bytes long.
 Data: <Hc&#156; &#133;           > 48 63 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000185189C10C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000185189C51C0, 16 bytes long.
 Data: < c&#156; &#133;           > 20 63 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000185189C0400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000185189C5760, 16 bytes long.
 Data: <hb&#156; &#133;           > 68 62 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000185189C5E90, 16 bytes long.
 Data: <@b&#156; &#133;           > 40 62 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000185189C6070, 16 bytes long.
 Data: < b&#156; &#133;           > 18 62 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000185189C5710, 16 bytes long.
 Data: <&#240;a&#156; &#133;           > F0 61 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000185189C56C0, 16 bytes long.
 Data: <&#200;a&#156; &#133;           > C8 61 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000185189C5CB0, 16 bytes long.
 Data: <&#160;a&#156; &#133;           > A0 61 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000185189C58A0, 16 bytes long.
 Data: < G&#156; &#133;           > 90 47 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000185189C4790, 40 bytes long.
 Data: <&#160;X&#156; &#133;   @&#175;  &#133;   > A0 58 9C 18 85 01 00 00 40 AF 88 1A 85 01 00 00 
{255} normal block at 0x00000185189C5C60, 16 bytes long.
 Data: < a&#156; &#133;           > 80 61 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000185189C5440, 16 bytes long.
 Data: <Xa&#156; &#133;           > 58 61 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000185189C0D00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000185189C5850, 16 bytes long.
 Data: <0a&#156; &#133;           > 30 61 9C 18 85 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000185189C6130, 992 bytes long.
 Data: <PX&#156; &#133;     &#156; &#133;   > 50 58 9C 18 85 01 00 00 00 0D 9C 18 85 01 00 00 
{87} normal block at 0x00000185189C02E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000185189BD640, 16 bytes long.
 Data: <&#176;&#221;&#154; &#133;           > B0 DD 9A 18 85 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000185189ADDB0, 40 bytes long.
 Data: <@&#214;&#155; &#133;   &#224; &#156; &#133;   > 40 D6 9B 18 85 01 00 00 E0 02 9C 18 85 01 00 00 
{64} normal block at 0x00000185189BD190, 16 bytes long.
 Data: < &#234;&#229;&#254;&#246;           > 80 EA E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000185189BD140, 16 bytes long.
 Data: <@&#233;&#229;&#254;&#246;           > 40 E9 E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000185189BD960, 16 bytes long.
 Data: <&#248;W&#226;&#254;&#246;           > F8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000185189BCDD0, 16 bytes long.
 Data: <&#216;W&#226;&#254;&#246;           > D8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000185189BCC40, 16 bytes long.
 Data: <P &#226;&#254;&#246;           > 50 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000185189BD780, 16 bytes long.
 Data: <0 &#226;&#254;&#246;           > 30 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000185189BD5F0, 16 bytes long.
 Data: <&#224; &#226;&#254;&#246;           > E0 02 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000185189BD870, 16 bytes long.
 Data: <  &#226;&#254;&#246;           > 10 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000185189BCEC0, 16 bytes long.
 Data: <p &#226;&#254;&#246;           > 70 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000185189BD050, 16 bytes long.
 Data: < &#192;&#224;&#254;&#246;           > 18 C0 E0 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra