Task 38624487

Name p38_2_A27_A23_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND9344_0
Workunit 31574858
Created 23 Apr 2026, 2:02:07 UTC
Sent 23 Apr 2026, 2:02:11 UTC
Report deadline 28 Apr 2026, 2:02:11 UTC
Received 23 Apr 2026, 18:21:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 5 hours 44 min 6 sec
CPU time 5 hours 40 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.20 MB
Peak swap size 8.40 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:37:51 (63500): wrapper (7.9.26016): starting
14:37:51 (63500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
14:37:52 (63500): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:37:52 (63500): 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\2\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\2\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
20:20:58 (63500): C:/Windows/system32/cmd.exe exited; CPU time 20456.796875
20:20:58 (63500): 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: 379955737 bytes.
Dumping objects ->
{3835342} normal block at 0x0000024389218B70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x0000024389218E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000024389218E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x0000024389218CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000024387484930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x0000024389225700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000002438923D840, 100 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) : {3835253} normal block at 0x000002438747DA30, 8 bytes long.
 Data: <  B&#135;C   > 00 00 42 87 43 02 00 00 
{3834590} normal block at 0x000002438923D2A0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002438747D3A0, 8 bytes long.
 Data: <P&#215;F&#135;C   > 50 D7 46 87 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024387471180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024387471DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000024387485E30, 16 bytes long.
 Data: <&#184;gH&#135;C           > B8 67 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024387486010, 16 bytes long.
 Data: < gH&#135;C           > 90 67 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024387480E80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000024387486420, 16 bytes long.
 Data: <hgH&#135;C           > 68 67 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024387485D40, 16 bytes long.
 Data: <@gH&#135;C           > 40 67 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000243874856B0, 16 bytes long.
 Data: < gH&#135;C           > 18 67 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024387485CF0, 16 bytes long.
 Data: <&#240;fH&#135;C           > F0 66 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024387484A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000024387485700, 16 bytes long.
 Data: <  G&#135;C           > 88 07 47 87 43 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024387481420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000024387485CA0, 16 bytes long.
 Data: <` G&#135;C           > 60 07 47 87 43 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024387486060, 16 bytes long.
 Data: <8 G&#135;C           > 38 07 47 87 43 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024387485B10, 16 bytes long.
 Data: <  G&#135;C           > 10 07 47 87 43 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024387485C50, 16 bytes long.
 Data: <&#232; G&#135;C           > E8 06 47 87 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000243874858E0, 16 bytes long.
 Data: <&#192; G&#135;C           > C0 06 47 87 43 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024387485660, 16 bytes long.
 Data: <  G&#135;C           > 98 06 47 87 43 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000243874816C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x0000024387485F70, 16 bytes long.
 Data: <p G&#135;C           > 70 06 47 87 43 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024387470670, 320 bytes long.
 Data: <p_H&#135;C   &#192; H&#135;C   > 70 5F 48 87 43 02 00 00 C0 16 48 87 43 02 00 00 
{272} normal block at 0x0000024387485A20, 16 bytes long.
 Data: <&#208;fH&#135;C           > D0 66 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024387486330, 16 bytes long.
 Data: <&#168;fH&#135;C           > A8 66 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024387480E20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000024387485520, 16 bytes long.
 Data: < fH&#135;C           > 80 66 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024387480D60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000024387485840, 16 bytes long.
 Data: <&#200;eH&#135;C           > C8 65 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024387485610, 16 bytes long.
 Data: <&#160;eH&#135;C           > A0 65 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024387485F20, 16 bytes long.
 Data: <xeH&#135;C           > 78 65 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000243874859D0, 16 bytes long.
 Data: <PeH&#135;C           > 50 65 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024387485E80, 16 bytes long.
 Data: <(eH&#135;C           > 28 65 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024387485ED0, 16 bytes long.
 Data: < eH&#135;C           > 00 65 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024387485AC0, 16 bytes long.
 Data: <&#160;IH&#135;C           > A0 49 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000243874849A0, 40 bytes long.
 Data: <&#192;ZH&#135;C    W"&#137;C   > C0 5A 48 87 43 02 00 00 00 57 22 89 43 02 00 00 
{258} normal block at 0x00000243874854D0, 16 bytes long.
 Data: <&#224;dH&#135;C           > E0 64 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000243874861F0, 16 bytes long.
 Data: <&#184;dH&#135;C           > B8 64 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024387480F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000243874855C0, 16 bytes long.
 Data: < dH&#135;C           > 90 64 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024387486490, 992 bytes long.
 Data: <&#192;UH&#135;C   @ H&#135;C   > C0 55 48 87 43 02 00 00 40 0F 48 87 43 02 00 00 
{90} normal block at 0x0000024387481120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002438747DC60, 16 bytes long.
 Data: <@LH&#135;C           > 40 4C 48 87 43 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000024387484C40, 40 bytes long.
 Data: <`&#220;G&#135;C     H&#135;C   > 60 DC 47 87 43 02 00 00 20 11 48 87 43 02 00 00 
{67} normal block at 0x000002438747D9E0, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002438747DDF0, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002438747DE40, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002438747D530, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002438747D990, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002438747D940, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002438747D8F0, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002438747DEE0, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002438747D850, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002438747DB20, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra