Task 38615062

Name p38_A27_A15_r0_5-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND8969_0
Workunit 31567373
Created 17 Apr 2026, 16:12:19 UTC
Sent 17 Apr 2026, 16:12:22 UTC
Report deadline 22 Apr 2026, 16:12:22 UTC
Received 18 Apr 2026, 0:48:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652093
Run time 4 hours 16 min 25 sec
CPU time 4 hours 16 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,736.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 766.56 MB
Peak swap size 25.02 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:39:49 (18592): wrapper (7.9.26016): starting
22:39:49 (18592): 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
22:39:50 (18592): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:39:50 (18592): 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\10\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\10\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:48:09 (18592): C:/Windows/system32/cmd.exe exited; CPU time 15385.437500
02:48:09 (18592): 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: 260551587 bytes.
Dumping objects ->
{3835264} normal block at 0x000002A15EC54560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000002A15CDE4A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000002A15CDE4E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835231} normal block at 0x000002A15CDE4E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002A15CDE4D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835189} normal block at 0x000002A15EBF6D00, 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) : {3835176} normal block at 0x000002A15CDDD200, 8 bytes long.
 Data: <  *]    > 00 00 2A 5D A1 02 00 00 
{3833959} normal block at 0x000002A15CDDD3E0, 8 bytes long.
 Data: <&#192;&#234;;]    > C0 EA 3B 5D A1 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A15CDD0F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A15CDD2070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002A15CDE6440, 16 bytes long.
 Data: <(h&#222;\            > 28 68 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A15CDE5A40, 16 bytes long.
 Data: < h&#222;\            > 00 68 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A15CDE07E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002A15CDE6120, 16 bytes long.
 Data: <&#216;g&#222;\            > D8 67 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A15CDE59A0, 16 bytes long.
 Data: <&#176;g&#222;\            > B0 67 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A15CDE5C20, 16 bytes long.
 Data: < g&#222;\            > 88 67 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A15CDE63F0, 16 bytes long.
 Data: <`g&#222;\            > 60 67 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A15CDE5030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002A15CDE5CC0, 16 bytes long.
 Data: <8&#197;&#220;\            > 38 C5 DC 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A15CDE0C60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002A15CDE5810, 16 bytes long.
 Data: < &#197;&#220;\            > 10 C5 DC 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A15CDE5EF0, 16 bytes long.
 Data: <&#232;&#196;&#220;\            > E8 C4 DC 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A15CDE62B0, 16 bytes long.
 Data: <&#192;&#196;&#220;\            > C0 C4 DC 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A15CDE5D10, 16 bytes long.
 Data: < &#196;&#220;\            > 98 C4 DC 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A15CDE6170, 16 bytes long.
 Data: <p&#196;&#220;\            > 70 C4 DC 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A15CDE55E0, 16 bytes long.
 Data: <H&#196;&#220;\            > 48 C4 DC 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A15CDE1560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002A15CDE59F0, 16 bytes long.
 Data: < &#196;&#220;\            > 20 C4 DC 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A15CDCC420, 320 bytes long.
 Data: <&#240;Y&#222;\    ` &#222;\    > F0 59 DE 5C A1 02 00 00 60 15 DE 5C A1 02 00 00 
{275} normal block at 0x000002A15CDE5950, 16 bytes long.
 Data: <@g&#222;\            > 40 67 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A15CDE5FE0, 16 bytes long.
 Data: < g&#222;\            > 18 67 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A15CDE10E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002A15CDE5770, 16 bytes long.
 Data: <&#240;f&#222;\            > F0 66 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A15CDE0A80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002A15CDE5B30, 16 bytes long.
 Data: <8f&#222;\            > 38 66 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A15CDE5BD0, 16 bytes long.
 Data: < f&#222;\            > 10 66 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A15CDE58B0, 16 bytes long.
 Data: <&#232;e&#222;\            > E8 65 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A15CDE63A0, 16 bytes long.
 Data: <&#192;e&#222;\            > C0 65 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A15CDE6490, 16 bytes long.
 Data: < e&#222;\            > 98 65 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A15CDE5900, 16 bytes long.
 Data: <pe&#222;\            > 70 65 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A15CDE60D0, 16 bytes long.
 Data: <&#224;N&#222;\            > E0 4E DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A15CDE4EE0, 40 bytes long.
 Data: <&#208;`&#222;\     m&#191;^    > D0 60 DE 5C A1 02 00 00 00 6D BF 5E A1 02 00 00 
{261} normal block at 0x000002A15CDE6300, 16 bytes long.
 Data: <Pe&#222;\            > 50 65 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A15CDE5860, 16 bytes long.
 Data: <(e&#222;\            > 28 65 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A15CDE09C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002A15CDE57C0, 16 bytes long.
 Data: < e&#222;\            > 00 65 DE 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A15CDE6500, 992 bytes long.
 Data: <&#192;W&#222;\    &#192;	&#222;\    > C0 57 DE 5C A1 02 00 00 C0 09 DE 5C A1 02 00 00 
{93} normal block at 0x000002A15CDE0BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002A15CDDD160, 16 bytes long.
 Data: <&#224;&#197;&#220;\            > E0 C5 DC 5C A1 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A15CDCC5E0, 40 bytes long.
 Data: <`&#209;&#221;\    &#160; &#222;\    > 60 D1 DD 5C A1 02 00 00 A0 0B DE 5C A1 02 00 00 
{70} normal block at 0x000002A15CDDD890, 16 bytes long.
 Data: < &#234;&#224;Q&#246;           > 80 EA E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A15CDDDDE0, 16 bytes long.
 Data: <@&#233;&#224;Q&#246;           > 40 E9 E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A15CDDD340, 16 bytes long.
 Data: <&#248;W&#221;Q&#246;           > F8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A15CDDD2A0, 16 bytes long.
 Data: <&#216;W&#221;Q&#246;           > D8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A15CDDDD40, 16 bytes long.
 Data: <P &#221;Q&#246;           > 50 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A15CDDD6B0, 16 bytes long.
 Data: <0 &#221;Q&#246;           > 30 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A15CDDD7A0, 16 bytes long.
 Data: <&#224; &#221;Q&#246;           > E0 02 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A15CDDD750, 16 bytes long.
 Data: <  &#221;Q&#246;           > 10 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A15CDDDD90, 16 bytes long.
 Data: <p &#221;Q&#246;           > 70 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A15CDDD8E0, 16 bytes long.
 Data: < &#192;&#219;Q&#246;           > 18 C0 DB 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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