Task 38645025

Name p38_3_A18_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND9141_1
Workunit 31589359
Created 11 May 2026, 18:31:29 UTC
Sent 11 May 2026, 18:31:31 UTC
Report deadline 16 May 2026, 18:31:31 UTC
Received 11 May 2026, 23:11:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639838
Run time 4 hours 35 min 46 sec
CPU time 4 hours 25 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.53 MB
Peak swap size 12.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:35:49 (61240): wrapper (7.9.26016): starting
14:35:49 (61240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
14:35:51 (61240): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:35:51 (61240): 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
19:10:44 (61240): C:/Windows/system32/cmd.exe exited; CPU time 15956.000000
19:10:44 (61240): 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: 397793641 bytes.
Dumping objects ->
{3835463} normal block at 0x000001C161613C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000001C1616137B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001C161613740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x000001C161613DD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000001C161613F90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x000001C16168D300, 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) : {3835375} normal block at 0x000001C15F8DD740, 8 bytes long.
 Data: <  &#138;_&#193;   > 00 00 8A 5F C1 01 00 00 
{3833961} normal block at 0x000001C15F8DD4C0, 8 bytes long.
 Data: <&#224;Csa&#193;   > E0 43 73 61 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C15F8D0D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C15F8D1DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C15F8E5960, 16 bytes long.
 Data: <&#168;h&#142;_&#193;           > A8 68 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C15F8E5A50, 16 bytes long.
 Data: < h&#142;_&#193;           > 80 68 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C15F8E1060, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C15F8E6360, 16 bytes long.
 Data: <Xh&#142;_&#193;           > 58 68 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C15F8E60E0, 16 bytes long.
 Data: <0h&#142;_&#193;           > 30 68 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C15F8E6270, 16 bytes long.
 Data: < h&#142;_&#193;           > 08 68 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C15F8E5FA0, 16 bytes long.
 Data: <&#224;g&#142;_&#193;           > E0 67 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C15F8E03E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C15F8E5690, 16 bytes long.
 Data: <&#200;&#180;&#140;_&#193;           > C8 B4 8C 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C15F8E1720, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C15F8E5F50, 16 bytes long.
 Data: <&#160;&#180;&#140;_&#193;           > A0 B4 8C 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C15F8E5E10, 16 bytes long.
 Data: <x&#180;&#140;_&#193;           > 78 B4 8C 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C15F8E5B90, 16 bytes long.
 Data: <P&#180;&#140;_&#193;           > 50 B4 8C 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C15F8E61D0, 16 bytes long.
 Data: <(&#180;&#140;_&#193;           > 28 B4 8C 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C15F8E5D20, 16 bytes long.
 Data: < &#180;&#140;_&#193;           > 00 B4 8C 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C15F8E5640, 16 bytes long.
 Data: <&#216;&#179;&#140;_&#193;           > D8 B3 8C 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C15F8E0DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001C15F8E5460, 16 bytes long.
 Data: <&#176;&#179;&#140;_&#193;           > B0 B3 8C 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C15F8CB3B0, 320 bytes long.
 Data: <`T&#142;_&#193;   &#192; &#142;_&#193;   > 60 54 8E 5F C1 01 00 00 C0 0D 8E 5F C1 01 00 00 
{276} normal block at 0x000001C15F8E5CD0, 16 bytes long.
 Data: <&#192;g&#142;_&#193;           > C0 67 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C15F8E5D70, 16 bytes long.
 Data: < g&#142;_&#193;           > 98 67 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C15F8E1240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C15F8E5E60, 16 bytes long.
 Data: <pg&#142;_&#193;           > 70 67 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C15F8E0FA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C15F8E59B0, 16 bytes long.
 Data: <&#184;f&#142;_&#193;           > B8 66 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C15F8E6180, 16 bytes long.
 Data: < f&#142;_&#193;           > 90 66 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C15F8E5C80, 16 bytes long.
 Data: <hf&#142;_&#193;           > 68 66 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C15F8E5FF0, 16 bytes long.
 Data: <@f&#142;_&#193;           > 40 66 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C15F8E5B40, 16 bytes long.
 Data: < f&#142;_&#193;           > 18 66 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C15F8E5C30, 16 bytes long.
 Data: <&#240;e&#142;_&#193;           > F0 65 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C15F8E5DC0, 16 bytes long.
 Data: <` &#142;_&#193;           > 60 07 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C15F8E0760, 40 bytes long.
 Data: <&#192;]&#142;_&#193;    &#211;ha&#193;   > C0 5D 8E 5F C1 01 00 00 00 D3 68 61 C1 01 00 00 
{262} normal block at 0x000001C15F8E6040, 16 bytes long.
 Data: <&#208;e&#142;_&#193;           > D0 65 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C15F8E6090, 16 bytes long.
 Data: <&#168;e&#142;_&#193;           > A8 65 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C15F8E1960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C15F8E54B0, 16 bytes long.
 Data: < e&#142;_&#193;           > 80 65 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C15F8E6580, 992 bytes long.
 Data: <&#176;T&#142;_&#193;   ` &#142;_&#193;   > B0 54 8E 5F C1 01 00 00 60 19 8E 5F C1 01 00 00 
{94} normal block at 0x000001C15F8E14E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C15F8DDE70, 16 bytes long.
 Data: <  &#142;_&#193;           > 10 06 8E 5F C1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C15F8E0610, 40 bytes long.
 Data: <p&#222; _&#193;   &#224; &#142;_&#193;   > 70 DE 8D 5F C1 01 00 00 E0 14 8E 5F C1 01 00 00 
{71} normal block at 0x000001C15F8DD3D0, 16 bytes long.
 Data: < &#234;&#139;5&#246;           > 80 EA 8B 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C15F8DD1F0, 16 bytes long.
 Data: <@&#233;&#139;5&#246;           > 40 E9 8B 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C15F8DDC90, 16 bytes long.
 Data: <&#248;W 5&#246;           > F8 57 88 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C15F8DDE20, 16 bytes long.
 Data: <&#216;W 5&#246;           > D8 57 88 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C15F8DD510, 16 bytes long.
 Data: <P  5&#246;           > 50 04 88 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C15F8DD150, 16 bytes long.
 Data: <0  5&#246;           > 30 04 88 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C15F8DDA10, 16 bytes long.
 Data: <&#224;  5&#246;           > E0 02 88 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C15F8DDB00, 16 bytes long.
 Data: <   5&#246;           > 10 04 88 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C15F8DDC40, 16 bytes long.
 Data: <p  5&#246;           > 70 04 88 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C15F8DD560, 16 bytes long.
 Data: < &#192;&#134;5&#246;           > 18 C0 86 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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