Task 38621560

Name p38_2_A05_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND2909_0
Workunit 31572428
Created 20 Apr 2026, 10:11:23 UTC
Sent 20 Apr 2026, 10:11:26 UTC
Report deadline 25 Apr 2026, 10:11:26 UTC
Received 20 Apr 2026, 21:07:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 160246
Run time 9 hours 18 min 26 sec
CPU time 9 hours 5 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,380.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 620.07 MB
Peak swap size 2.15 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:57:49 (12672): wrapper (7.9.26016): starting
11:57:49 (12672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
11:58:15 (12672): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:58:15 (12672): 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 'G:\BOINC\slots\7\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 'G:\BOINC\slots\7\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
21:18:41 (12672): C:/Windows/system32/cmd.exe exited; CPU time 32719.234375
21:18:41 (12672): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 526117956 bytes.
Dumping objects ->
{3835217} normal block at 0x00000262DCE66770, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835206} normal block at 0x00000262DEA71F80, 32 bytes long.
 Data: <HOME=G:\BOINC\sl> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835195} normal block at 0x00000262DEA71380, 32 bytes long.
 Data: <TMP=G:\BOINC\slo> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835184} normal block at 0x00000262DEA70C60, 32 bytes long.
 Data: <TEMP=G:\BOINC\sl> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835173} normal block at 0x00000262DEA71620, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835142} normal block at 0x00000262DCE668C0, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835131} normal block at 0x00000262DEA3C420, 85 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) : {3835127} normal block at 0x00000262DCE5DEC0, 8 bytes long.
 Data: <   &#221;b   > 00 00 16 DD 62 02 00 00 
{3834525} normal block at 0x00000262DEA3D820, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000262DCE5D650, 8 bytes long.
 Data: <&#208;&#214;&#228;&#220;b   > D0 D6 E4 DC 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000262DCE51390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000262DCE51D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000262DCE65760, 16 bytes long.
 Data: <&#200;a&#230;&#220;b           > C8 61 E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000262DCE65440, 16 bytes long.
 Data: <&#160;a&#230;&#220;b           > A0 61 E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000262DCE61830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000262DCE65120, 16 bytes long.
 Data: <xa&#230;&#220;b           > 78 61 E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000262DCE650D0, 16 bytes long.
 Data: <Pa&#230;&#220;b           > 50 61 E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000262DCE64E00, 16 bytes long.
 Data: <(a&#230;&#220;b           > 28 61 E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000262DCE65080, 16 bytes long.
 Data: < a&#230;&#220;b           > 00 61 E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000262DCE669A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000262DCE65030, 16 bytes long.
 Data: <(&#242;&#228;&#220;b           > 28 F2 E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000262DCE60F30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000262DCE65710, 16 bytes long.
 Data: < &#242;&#228;&#220;b           > 00 F2 E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000262DCE65620, 16 bytes long.
 Data: <&#216;&#241;&#228;&#220;b           > D8 F1 E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000262DCE65990, 16 bytes long.
 Data: <&#176;&#241;&#228;&#220;b           > B0 F1 E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000262DCE64B80, 16 bytes long.
 Data: < &#241;&#228;&#220;b           > 88 F1 E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000262DCE64B30, 16 bytes long.
 Data: <`&#241;&#228;&#220;b           > 60 F1 E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000262DCE64F90, 16 bytes long.
 Data: <8&#241;&#228;&#220;b           > 38 F1 E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000262DCE61470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000262DCE64FE0, 16 bytes long.
 Data: < &#241;&#228;&#220;b           > 10 F1 E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000262DCE4F110, 320 bytes long.
 Data: <&#224;O&#230;&#220;b   p &#230;&#220;b   > E0 4F E6 DC 62 02 00 00 70 14 E6 DC 62 02 00 00 
{270} normal block at 0x00000262DCE64C20, 16 bytes long.
 Data: <&#224;`&#230;&#220;b           > E0 60 E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000262DCE65490, 16 bytes long.
 Data: <&#184;`&#230;&#220;b           > B8 60 E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000262DCE60C30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000262DCE65350, 16 bytes long.
 Data: < `&#230;&#220;b           > 90 60 E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000262DCE60E10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000262DCE64DB0, 16 bytes long.
 Data: <&#216;_&#230;&#220;b           > D8 5F E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000262DCE64D10, 16 bytes long.
 Data: <&#176;_&#230;&#220;b           > B0 5F E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000262DCE65210, 16 bytes long.
 Data: < _&#230;&#220;b           > 88 5F E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000262DCE64CC0, 16 bytes long.
 Data: <`_&#230;&#220;b           > 60 5F E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000262DCE658F0, 16 bytes long.
 Data: <8_&#230;&#220;b           > 38 5F E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000262DCE64F40, 16 bytes long.
 Data: < _&#230;&#220;b           > 10 5F E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000262DCE65170, 16 bytes long.
 Data: <P&#228;&#228;&#220;b           > 50 E4 E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000262DCE4E450, 40 bytes long.
 Data: <pQ&#230;&#220;b   &#192;h&#230;&#220;b   > 70 51 E6 DC 62 02 00 00 C0 68 E6 DC 62 02 00 00 
{256} normal block at 0x00000262DCE64D60, 16 bytes long.
 Data: <&#240;^&#230;&#220;b           > F0 5E E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000262DCE65300, 16 bytes long.
 Data: <&#200;^&#230;&#220;b           > C8 5E E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000262DCE60F90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000262DCE64AE0, 16 bytes long.
 Data: <&#160;^&#230;&#220;b           > A0 5E E6 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000262DCE65EA0, 992 bytes long.
 Data: <&#224;J&#230;&#220;b     &#230;&#220;b   > E0 4A E6 DC 62 02 00 00 90 0F E6 DC 62 02 00 00 
{88} normal block at 0x00000262DCE60AB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000262DCE5DC90, 16 bytes long.
 Data: < &#220;&#228;&#220;b           > 00 DC E4 DC 62 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000262DCE4DC00, 40 bytes long.
 Data: < &#220;&#229;&#220;b   &#176; &#230;&#220;b   > 90 DC E5 DC 62 02 00 00 B0 0A E6 DC 62 02 00 00 
{65} normal block at 0x00000262DCE5E050, 16 bytes long.
 Data: < &#234;&#130;F&#247;           > 80 EA 82 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000262DCE5DDD0, 16 bytes long.
 Data: <@&#233;&#130;F&#247;           > 40 E9 82 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000262DCE5E000, 16 bytes long.
 Data: <&#248;W F&#247;           > F8 57 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000262DCE5DE20, 16 bytes long.
 Data: <&#216;W F&#247;           > D8 57 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000262DCE5D600, 16 bytes long.
 Data: <P  F&#247;           > 50 04 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000262DCE5DF10, 16 bytes long.
 Data: <0  F&#247;           > 30 04 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000262DCE5D330, 16 bytes long.
 Data: <&#224;  F&#247;           > E0 02 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000262DCE5D7E0, 16 bytes long.
 Data: <   F&#247;           > 10 04 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000262DCE5DD30, 16 bytes long.
 Data: <p  F&#247;           > 70 04 7F 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000262DCE5DE70, 16 bytes long.
 Data: < &#192;}F&#247;           > 18 C0 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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