Task 38636460

Name p38_3_A24_A31_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND2136_0
Workunit 31584702
Created 29 Apr 2026, 5:26:35 UTC
Sent 29 Apr 2026, 5:26:37 UTC
Report deadline 4 May 2026, 5:26:37 UTC
Received 30 Apr 2026, 2:30:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 4 hours 24 min 26 sec
CPU time 3 hours 58 min 46 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 698.46 MB
Peak swap size 13.12 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:21:03 (15168): wrapper (7.9.26016): starting
23:21:04 (15168): 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
23:21:06 (15168): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:21:06 (15168): 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
04:30:03 (15168): C:/Windows/system32/cmd.exe exited; CPU time 14326.609375
04:30:03 (15168): 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: 510101817 bytes.
Dumping objects ->
{3835246} normal block at 0x0000013E1AC66190, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x0000013E1CAC44D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x0000013E1CAC4830, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835213} normal block at 0x0000013E1CAC43B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x0000013E1CAC40B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x0000013E1AC65FD0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x0000013E1ACAE990, 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 0x0000013E1AC5DD10, 8 bytes long.
 Data: <  ! >   > 00 00 21 1B 3E 01 00 00 
{3834543} normal block at 0x0000013E1ACAEE70, 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 0x0000013E1AC5D810, 8 bytes long.
 Data: < &#213;&#196; >   > 00 D5 C4 1A 3E 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000013E1AC50A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013E1AC521C0, 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 0x0000013E1AC65540, 16 bytes long.
 Data: < ^&#198; >           > 18 5E C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013E1AC65040, 16 bytes long.
 Data: <&#240;]&#198; >           > F0 5D C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013E1AC60C90, 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 0x0000013E1AC65590, 16 bytes long.
 Data: <&#200;]&#198; >           > C8 5D C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013E1AC64FF0, 16 bytes long.
 Data: <&#160;]&#198; >           > A0 5D C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013E1AC64730, 16 bytes long.
 Data: <x]&#198; >           > 78 5D C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013E1AC64B90, 16 bytes long.
 Data: <P]&#198; >           > 50 5D C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013E1AC66580, 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 0x0000013E1AC64AF0, 16 bytes long.
 Data: <8 &#197; >           > 38 05 C5 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013E1AC606F0, 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 0x0000013E1AC64F00, 16 bytes long.
 Data: <  &#197; >           > 10 05 C5 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013E1AC65630, 16 bytes long.
 Data: <&#232; &#197; >           > E8 04 C5 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013E1AC64BE0, 16 bytes long.
 Data: <&#192; &#197; >           > C0 04 C5 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013E1AC65130, 16 bytes long.
 Data: <  &#197; >           > 98 04 C5 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013E1AC64E60, 16 bytes long.
 Data: <p &#197; >           > 70 04 C5 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013E1AC64A50, 16 bytes long.
 Data: <H &#197; >           > 48 04 C5 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013E1AC61230, 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 0x0000013E1AC65400, 16 bytes long.
 Data: <  &#197; >           > 20 04 C5 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013E1AC50420, 320 bytes long.
 Data: < T&#198; >   0 &#198; >   > 00 54 C6 1A 3E 01 00 00 30 12 C6 1A 3E 01 00 00 
{266} normal block at 0x0000013E1AC650E0, 16 bytes long.
 Data: <0]&#198; >           > 30 5D C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013E1AC653B0, 16 bytes long.
 Data: < ]&#198; >           > 08 5D C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013E1AC611D0, 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 0x0000013E1AC65360, 16 bytes long.
 Data: <&#224;\&#198; >           > E0 5C C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013E1AC60B70, 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 0x0000013E1AC655E0, 16 bytes long.
 Data: <(\&#198; >           > 28 5C C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013E1AC64FA0, 16 bytes long.
 Data: < \&#198; >           > 00 5C C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013E1AC64B40, 16 bytes long.
 Data: <&#216;[&#198; >           > D8 5B C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013E1AC65220, 16 bytes long.
 Data: <&#176;[&#198; >           > B0 5B C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013E1AC64870, 16 bytes long.
 Data: < [&#198; >           > 88 5B C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013E1AC65090, 16 bytes long.
 Data: <`[&#198; >           > 60 5B C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013E1AC64960, 16 bytes long.
 Data: < &#226;&#196; >           > 80 E2 C4 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000013E1AC4E280, 40 bytes long.
 Data: <`I&#198; >   &#208;_&#198; >   > 60 49 C6 1A 3E 01 00 00 D0 5F C6 1A 3E 01 00 00 
{252} normal block at 0x0000013E1AC64D70, 16 bytes long.
 Data: <@[&#198; >           > 40 5B C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000013E1AC648C0, 16 bytes long.
 Data: < [&#198; >           > 18 5B C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000013E1AC60AB0, 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 0x0000013E1AC64AA0, 16 bytes long.
 Data: <&#240;Z&#198; >           > F0 5A C6 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000013E1AC65AF0, 992 bytes long.
 Data: <&#160;J&#198; >   &#176; &#198; >   > A0 4A C6 1A 3E 01 00 00 B0 0A C6 1A 3E 01 00 00 
{84} normal block at 0x0000013E1AC60990, 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 0x0000013E1AC5CEB0, 16 bytes long.
 Data: <0&#218;&#196; >           > 30 DA C4 1A 3E 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000013E1AC4DA30, 40 bytes long.
 Data: <&#176;&#206;&#197; >    	&#198; >   > B0 CE C5 1A 3E 01 00 00 90 09 C6 1A 3E 01 00 00 
{61} normal block at 0x0000013E1AC5D090, 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 0x0000013E1AC5D630, 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 0x0000013E1AC5D310, 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 0x0000013E1AC5D5E0, 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 0x0000013E1AC5D1D0, 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 0x0000013E1AC5CE60, 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 0x0000013E1AC5DCC0, 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 0x0000013E1AC5DC70, 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 0x0000013E1AC5D180, 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 0x0000013E1AC5D900, 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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