Task 38637832

Name p38_3_A32_A23_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND3272_0
Workunit 31585757
Created 29 Apr 2026, 21:20:17 UTC
Sent 29 Apr 2026, 21:20:35 UTC
Report deadline 4 May 2026, 21:20:35 UTC
Received 30 Apr 2026, 19:10:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 4 hours 36 min 36 sec
CPU time 4 hours 13 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.14 MB
Peak swap size 13.18 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:03:23 (31868): wrapper (7.9.26016): starting
16:03:23 (31868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
16:03:27 (31868): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:03:27 (31868): 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:\BOINC\004\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:\BOINC\004\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
21:09:31 (31868): C:/Windows/system32/cmd.exe exited; CPU time 15229.078125
21:09:31 (31868): 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: 497804249 bytes.
Dumping objects ->
{3835245} normal block at 0x00000258A7A16510, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x00000258A98B51F0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x00000258A98B52B0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x00000258A98B5850, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x00000258A98B5670, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x00000258A7A16190, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x00000258A7A5DBC0, 140 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) : {3835156} normal block at 0x00000258A7A0DAE0, 8 bytes long.
 Data: <   &#167;X   > 00 00 99 A7 58 02 00 00 
{3834543} normal block at 0x00000258A7A5F830, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x00000258A7A0D450, 8 bytes long.
 Data: < &#213;&#159;&#167;X   > 00 D5 9F A7 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000258A7A007B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000258A7A01680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000258A7A14A50, 16 bytes long.
 Data: < ^&#161;&#167;X           > 18 5E A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000258A7A14910, 16 bytes long.
 Data: <&#240;]&#161;&#167;X           > F0 5D A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000258A7A10870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x00000258A7A14AA0, 16 bytes long.
 Data: <&#200;]&#161;&#167;X           > C8 5D A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000258A7A15360, 16 bytes long.
 Data: <&#160;]&#161;&#167;X           > A0 5D A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000258A7A15680, 16 bytes long.
 Data: <x]&#161;&#167;X           > 78 5D A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000258A7A14C80, 16 bytes long.
 Data: <P]&#161;&#167;X           > 50 5D A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000258A7A16350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000258A7A15630, 16 bytes long.
 Data: <8 &#160;&#167;X           > 38 05 A0 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000258A7A10630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x00000258A7A14B40, 16 bytes long.
 Data: <  &#160;&#167;X           > 10 05 A0 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000258A7A15130, 16 bytes long.
 Data: <&#232; &#160;&#167;X           > E8 04 A0 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000258A7A14D20, 16 bytes long.
 Data: <&#192; &#160;&#167;X           > C0 04 A0 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000258A7A14FA0, 16 bytes long.
 Data: <  &#160;&#167;X           > 98 04 A0 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000258A7A151D0, 16 bytes long.
 Data: <p &#160;&#167;X           > 70 04 A0 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000258A7A14960, 16 bytes long.
 Data: <H &#160;&#167;X           > 48 04 A0 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000258A7A10690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000258A7A150E0, 16 bytes long.
 Data: <  &#160;&#167;X           > 20 04 A0 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000258A7A00420, 320 bytes long.
 Data: <&#224;P&#161;&#167;X     &#161;&#167;X   > E0 50 A1 A7 58 02 00 00 90 06 A1 A7 58 02 00 00 
{266} normal block at 0x00000258A7A14FF0, 16 bytes long.
 Data: <0]&#161;&#167;X           > 30 5D A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000258A7A15540, 16 bytes long.
 Data: < ]&#161;&#167;X           > 08 5D A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000258A7A103F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000258A7A14870, 16 bytes long.
 Data: <&#224;\&#161;&#167;X           > E0 5C A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000258A7A109F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x00000258A7A15400, 16 bytes long.
 Data: <(\&#161;&#167;X           > 28 5C A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000258A7A154F0, 16 bytes long.
 Data: < \&#161;&#167;X           > 00 5C A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000258A7A15090, 16 bytes long.
 Data: <&#216;[&#161;&#167;X           > D8 5B A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000258A7A14820, 16 bytes long.
 Data: <&#176;[&#161;&#167;X           > B0 5B A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000258A7A14E10, 16 bytes long.
 Data: < [&#161;&#167;X           > 88 5B A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000258A7A14A00, 16 bytes long.
 Data: <`[&#161;&#167;X           > 60 5B A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000258A7A148C0, 16 bytes long.
 Data: < &#226;&#159;&#167;X           > 80 E2 9F A7 58 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000258A79FE280, 40 bytes long.
 Data: <&#192;H&#161;&#167;X    a&#161;&#167;X   > C0 48 A1 A7 58 02 00 00 90 61 A1 A7 58 02 00 00 
{252} normal block at 0x00000258A7A153B0, 16 bytes long.
 Data: <@[&#161;&#167;X           > 40 5B A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000258A7A14CD0, 16 bytes long.
 Data: < [&#161;&#167;X           > 18 5B A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000258A7A10BD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x00000258A7A154A0, 16 bytes long.
 Data: <&#240;Z&#161;&#167;X           > F0 5A A1 A7 58 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x00000258A7A15AF0, 992 bytes long.
 Data: <&#160;T&#161;&#167;X   &#208; &#161;&#167;X   > A0 54 A1 A7 58 02 00 00 D0 0B A1 A7 58 02 00 00 
{84} normal block at 0x00000258A7A104B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x00000258A7A0D0E0, 16 bytes long.
 Data: <0&#218;&#159;&#167;X           > 30 DA 9F A7 58 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000258A79FDA30, 40 bytes long.
 Data: <&#224;&#208;&#160;&#167;X   &#176; &#161;&#167;X   > E0 D0 A0 A7 58 02 00 00 B0 04 A1 A7 58 02 00 00 
{61} normal block at 0x00000258A7A0DC70, 16 bytes long.
 Data: < &#234;&#140;+&#246;           > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000258A7A0D310, 16 bytes long.
 Data: <@&#233;&#140;+&#246;           > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000258A7A0DC20, 16 bytes long.
 Data: <&#248;W&#137;+&#246;           > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000258A7A0D360, 16 bytes long.
 Data: <&#216;W&#137;+&#246;           > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000258A7A0CDC0, 16 bytes long.
 Data: <P &#137;+&#246;           > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000258A7A0D270, 16 bytes long.
 Data: <0 &#137;+&#246;           > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000258A7A0DCC0, 16 bytes long.
 Data: <&#224; &#137;+&#246;           > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000258A7A0D770, 16 bytes long.
 Data: <  &#137;+&#246;           > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000258A7A0D400, 16 bytes long.
 Data: <p &#137;+&#246;           > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000258A7A0D720, 16 bytes long.
 Data: < &#192;&#135;+&#246;           > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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