Task 38625275

Name p38_2_A30_A31_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND9051_1
Workunit 31575522
Created 23 Apr 2026, 13:27:19 UTC
Sent 23 Apr 2026, 13:27:31 UTC
Report deadline 28 Apr 2026, 13:27:31 UTC
Received 23 Apr 2026, 19:11:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629941
Run time 5 hours 43 min 42 sec
CPU time 4 hours 27 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,401.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.84 MB
Peak swap size 8.33 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:28:26 (18868): wrapper (7.9.26016): starting
15:28:26 (18868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
15:28:27 (18868): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:28:27 (18868): 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\0\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\0\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
21:11:25 (18868): C:/Windows/system32/cmd.exe exited; CPU time 16053.625000
21:11:25 (18868): 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: 320383091 bytes.
Dumping objects ->
{3835446} normal block at 0x00000260B8270120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x00000260B8270BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x00000260B8270D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835413} normal block at 0x00000260B65974E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835402} normal block at 0x00000260B6597240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835371} normal block at 0x00000260B82B8150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x00000260B82D1F00, 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) : {3835357} normal block at 0x00000260B658E710, 8 bytes long.
 Data: <  U&#182;`   > 00 00 55 B6 60 02 00 00 
{3834639} normal block at 0x00000260B82D2480, 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 0x00000260B658E2B0, 8 bytes long.
 Data: < &#231;W&#182;`   > 80 E7 57 B6 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000260B65862D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000260B6584D00, 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 0x00000260B6598EA0, 16 bytes long.
 Data: <  Y&#182;`           > 18 99 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000260B6599210, 16 bytes long.
 Data: <&#240; Y&#182;`           > F0 98 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000260B6594B90, 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 0x00000260B6598B80, 16 bytes long.
 Data: <&#200; Y&#182;`           > C8 98 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000260B6598B30, 16 bytes long.
 Data: <&#160; Y&#182;`           > A0 98 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000260B6598AE0, 16 bytes long.
 Data: <x Y&#182;`           > 78 98 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000260B6599030, 16 bytes long.
 Data: <P Y&#182;`           > 50 98 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000260B6596DE0, 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 0x00000260B6598F90, 16 bytes long.
 Data: < &#228;W&#182;`           > 98 E4 57 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000260B65941D0, 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 0x00000260B6598680, 16 bytes long.
 Data: <p&#228;W&#182;`           > 70 E4 57 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000260B6599170, 16 bytes long.
 Data: <H&#228;W&#182;`           > 48 E4 57 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000260B6598C20, 16 bytes long.
 Data: < &#228;W&#182;`           > 20 E4 57 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000260B6598DB0, 16 bytes long.
 Data: <&#248;&#227;W&#182;`           > F8 E3 57 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000260B6598630, 16 bytes long.
 Data: <&#208;&#227;W&#182;`           > D0 E3 57 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000260B6598A40, 16 bytes long.
 Data: <&#168;&#227;W&#182;`           > A8 E3 57 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000260B65949B0, 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 0x00000260B6598720, 16 bytes long.
 Data: < &#227;W&#182;`           > 80 E3 57 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000260B657E380, 320 bytes long.
 Data: < &#135;Y&#182;`   &#176;IY&#182;`   > 20 87 59 B6 60 02 00 00 B0 49 59 B6 60 02 00 00 
{269} normal block at 0x00000260B65990D0, 16 bytes long.
 Data: <0 Y&#182;`           > 30 98 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000260B65989F0, 16 bytes long.
 Data: <  Y&#182;`           > 08 98 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000260B65943B0, 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 0x00000260B65994E0, 16 bytes long.
 Data: <&#224;&#151;Y&#182;`           > E0 97 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000260B6594A70, 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 0x00000260B6598E50, 16 bytes long.
 Data: <(&#151;Y&#182;`           > 28 97 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000260B6598F40, 16 bytes long.
 Data: < &#151;Y&#182;`           > 00 97 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000260B6599580, 16 bytes long.
 Data: <&#216;&#150;Y&#182;`           > D8 96 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000260B6599490, 16 bytes long.
 Data: <&#176;&#150;Y&#182;`           > B0 96 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000260B65989A0, 16 bytes long.
 Data: < &#150;Y&#182;`           > 88 96 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000260B65991C0, 16 bytes long.
 Data: <`&#150;Y&#182;`           > 60 96 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000260B6598E00, 16 bytes long.
 Data: < sY&#182;`           > 90 73 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000260B6597390, 40 bytes long.
 Data: < &#142;Y&#182;`   P +&#184;`   > 00 8E 59 B6 60 02 00 00 50 81 2B B8 60 02 00 00 
{255} normal block at 0x00000260B6598FE0, 16 bytes long.
 Data: <@&#150;Y&#182;`           > 40 96 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000260B6598950, 16 bytes long.
 Data: < &#150;Y&#182;`           > 18 96 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000260B6594530, 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 0x00000260B6599440, 16 bytes long.
 Data: <&#240;&#149;Y&#182;`           > F0 95 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000260B65995F0, 992 bytes long.
 Data: <@&#148;Y&#182;`   0EY&#182;`   > 40 94 59 B6 60 02 00 00 30 45 59 B6 60 02 00 00 
{87} normal block at 0x00000260B6593ED0, 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 0x00000260B658E260, 16 bytes long.
 Data: < sY&#182;`           > 20 73 59 B6 60 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000260B6597320, 40 bytes long.
 Data: <`&#226;X&#182;`   &#208;>Y&#182;`   > 60 E2 58 B6 60 02 00 00 D0 3E 59 B6 60 02 00 00 
{64} normal block at 0x00000260B658D810, 16 bytes long.
 Data: < &#234; S&#246;           > 80 EA 00 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000260B658D9F0, 16 bytes long.
 Data: <@&#233; S&#246;           > 40 E9 00 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000260B658D8B0, 16 bytes long.
 Data: <&#248;W&#253;R&#246;           > F8 57 FD 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000260B658E670, 16 bytes long.
 Data: <&#216;W&#253;R&#246;           > D8 57 FD 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000260B658DD10, 16 bytes long.
 Data: <P &#253;R&#246;           > 50 04 FD 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000260B658E1C0, 16 bytes long.
 Data: <0 &#253;R&#246;           > 30 04 FD 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000260B658E5D0, 16 bytes long.
 Data: <&#224; &#253;R&#246;           > E0 02 FD 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000260B658DC20, 16 bytes long.
 Data: <  &#253;R&#246;           > 10 04 FD 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000260B658E030, 16 bytes long.
 Data: <p &#253;R&#246;           > 70 04 FD 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000260B658E620, 16 bytes long.
 Data: < &#192;&#251;R&#246;           > 18 C0 FB 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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