Task 38625174

Name p38_2_A24_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND2878_0
Workunit 31575444
Created 23 Apr 2026, 10:40:06 UTC
Sent 23 Apr 2026, 10:40:12 UTC
Report deadline 28 Apr 2026, 10:40:12 UTC
Received 24 Apr 2026, 5:37:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 5 hours 13 min 53 sec
CPU time 5 hours 13 min 53 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 667.16 MB
Peak swap size 8.34 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:25:09 (68048): wrapper (7.9.26016): starting
02:25:09 (68048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
02:25:10 (68048): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:25:10 (68048): 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
07:37:14 (68048): C:/Windows/system32/cmd.exe exited; CPU time 18833.500000
07:37:14 (68048): 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: 336701485 bytes.
Dumping objects ->
{3835342} normal block at 0x000001B0AA0989B0, 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 0x000001B0AA098940, 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 0x000001B0AA098F60, 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 0x000001B0AA0988D0, 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 0x000001B0A8364B60, 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 0x000001B0AA0A4D80, 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 0x000001B0AA0BDC00, 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 0x000001B0A835DBC0, 8 bytes long.
 Data: <  0&#168;&#176;   > 00 00 30 A8 B0 01 00 00 
{3834590} normal block at 0x000001B0AA0BD660, 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 0x000001B0A835DA30, 8 bytes long.
 Data: <P&#215;4&#168;&#176;   > 50 D7 34 A8 B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B0A8351040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B0A83521D0, 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 0x000001B0A8366330, 16 bytes long.
 Data: <&#184;g6&#168;&#176;           > B8 67 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B0A8366290, 16 bytes long.
 Data: < g6&#168;&#176;           > 90 67 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B0A8360FA0, 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 0x000001B0A83661F0, 16 bytes long.
 Data: <hg6&#168;&#176;           > 68 67 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B0A8365660, 16 bytes long.
 Data: <@g6&#168;&#176;           > 40 67 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B0A8366150, 16 bytes long.
 Data: < g6&#168;&#176;           > 18 67 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B0A8365C00, 16 bytes long.
 Data: <&#240;f6&#168;&#176;           > F0 66 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B0A8364930, 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 0x000001B0A8365890, 16 bytes long.
 Data: <  5&#168;&#176;           > 88 07 35 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B0A8361240, 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 0x000001B0A8365B60, 16 bytes long.
 Data: <` 5&#168;&#176;           > 60 07 35 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B0A8365D40, 16 bytes long.
 Data: <8 5&#168;&#176;           > 38 07 35 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B0A8366100, 16 bytes long.
 Data: <  5&#168;&#176;           > 10 07 35 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B0A83660B0, 16 bytes long.
 Data: <&#232; 5&#168;&#176;           > E8 06 35 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B0A8365570, 16 bytes long.
 Data: <&#192; 5&#168;&#176;           > C0 06 35 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B0A8366010, 16 bytes long.
 Data: <  5&#168;&#176;           > 98 06 35 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B0A8360D00, 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 0x000001B0A8365520, 16 bytes long.
 Data: <p 5&#168;&#176;           > 70 06 35 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B0A8350670, 320 bytes long.
 Data: < U6&#168;&#176;     6&#168;&#176;   > 20 55 36 A8 B0 01 00 00 00 0D 36 A8 B0 01 00 00 
{272} normal block at 0x000001B0A83654D0, 16 bytes long.
 Data: <&#208;f6&#168;&#176;           > D0 66 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B0A8365610, 16 bytes long.
 Data: <&#168;f6&#168;&#176;           > A8 66 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B0A8361120, 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 0x000001B0A8365FC0, 16 bytes long.
 Data: < f6&#168;&#176;           > 80 66 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B0A8360C40, 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 0x000001B0A8366060, 16 bytes long.
 Data: <&#200;e6&#168;&#176;           > C8 65 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B0A8365E30, 16 bytes long.
 Data: <&#160;e6&#168;&#176;           > A0 65 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B0A83661A0, 16 bytes long.
 Data: <xe6&#168;&#176;           > 78 65 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B0A8365AC0, 16 bytes long.
 Data: <Pe6&#168;&#176;           > 50 65 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B0A8365DE0, 16 bytes long.
 Data: <(e6&#168;&#176;           > 28 65 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B0A83655C0, 16 bytes long.
 Data: < e6&#168;&#176;           > 00 65 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B0A8365A70, 16 bytes long.
 Data: < N6&#168;&#176;           > 00 4E 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B0A8364E00, 40 bytes long.
 Data: <pZ6&#168;&#176;    M &#170;&#176;   > 70 5A 36 A8 B0 01 00 00 80 4D 0A AA B0 01 00 00 
{258} normal block at 0x000001B0A8366420, 16 bytes long.
 Data: <&#224;d6&#168;&#176;           > E0 64 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B0A83662E0, 16 bytes long.
 Data: <&#184;d6&#168;&#176;           > B8 64 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B0A8360BE0, 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 0x000001B0A83663D0, 16 bytes long.
 Data: < d6&#168;&#176;           > 90 64 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B0A8366490, 992 bytes long.
 Data: <&#208;c6&#168;&#176;   &#224; 6&#168;&#176;   > D0 63 36 A8 B0 01 00 00 E0 0B 36 A8 B0 01 00 00 
{90} normal block at 0x000001B0A8360D60, 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 0x000001B0A835D490, 16 bytes long.
 Data: <&#208;K6&#168;&#176;           > D0 4B 36 A8 B0 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B0A8364BD0, 40 bytes long.
 Data: < &#212;5&#168;&#176;   ` 6&#168;&#176;   > 90 D4 35 A8 B0 01 00 00 60 0D 36 A8 B0 01 00 00 
{67} normal block at 0x000001B0A835DD00, 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 0x000001B0A835D0D0, 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 0x000001B0A835D9E0, 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 0x000001B0A835D990, 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 0x000001B0A835D080, 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 0x000001B0A835DE40, 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 0x000001B0A835DEE0, 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 0x000001B0A835D210, 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 0x000001B0A835DC10, 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 0x000001B0A835D170, 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>
]]>


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