Task 38622666

Name p38_A08_A06_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND3799_0
Workunit 31573385
Created 20 Apr 2026, 21:06:50 UTC
Sent 20 Apr 2026, 21:06:51 UTC
Report deadline 25 Apr 2026, 21:06:51 UTC
Received 21 Apr 2026, 0:46:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559888
Run time 3 hours 39 min 55 sec
CPU time 3 hours 43 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 112,287.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.52 MB
Peak swap size 13.25 GB
Peak disk usage 3.54 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:08:51 (10860): wrapper (7.9.26016): starting
22:08:51 (10860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
22:08:54 (10860): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:08:54 (10860): 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 'D:\Boinc\data\slots\32\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 'D:\Boinc\data\slots\32\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
01:46:25 (10860): C:/Windows/system32/cmd.exe exited; CPU time 13387.609375
01:46:25 (10860): 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: 290973816 bytes.
Dumping objects ->
{3835275} normal block at 0x000002546DC04CA0, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835264} normal block at 0x000002546F915AB0, 32 bytes long.
 Data: <HOME=D:\Boinc\da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835253} normal block at 0x000002546F9155D0, 32 bytes long.
 Data: <TMP=D:\Boinc\dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 74 
{3835242} normal block at 0x000002546F9157B0, 32 bytes long.
 Data: <TEMP=D:\Boinc\da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835231} normal block at 0x000002546F915330, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835200} normal block at 0x000002546DC04920, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835189} normal block at 0x000002546F8DCAC0, 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) : {3835186} normal block at 0x000002546DBFD550, 8 bytes long.
 Data: <  &#184;mT   > 00 00 B8 6D 54 02 00 00 
{3834563} normal block at 0x000002546F8DD880, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002546DBFD2D0, 8 bytes long.
 Data: <p&#235;}oT   > 70 EB 7D 6F 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002546DBF0AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002546DBF2550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002546DC05AE0, 16 bytes long.
 Data: <8g&#192;mT           > 38 67 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002546DC05680, 16 bytes long.
 Data: < g&#192;mT           > 10 67 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002546DC00920, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002546DC05630, 16 bytes long.
 Data: <&#232;f&#192;mT           > E8 66 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002546DC062B0, 16 bytes long.
 Data: <&#192;f&#192;mT           > C0 66 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002546DC05810, 16 bytes long.
 Data: < f&#192;mT           > 98 66 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002546DC05D10, 16 bytes long.
 Data: <pf&#192;mT           > 70 66 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002546DC04AE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002546DC057C0, 16 bytes long.
 Data: <&#248;&#237;&#190;mT           > F8 ED BE 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002546DC01400, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002546DC055E0, 16 bytes long.
 Data: <&#208;&#237;&#190;mT           > D0 ED BE 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002546DC06210, 16 bytes long.
 Data: <&#168;&#237;&#190;mT           > A8 ED BE 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002546DC05F90, 16 bytes long.
 Data: < &#237;&#190;mT           > 80 ED BE 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002546DC05720, 16 bytes long.
 Data: <X&#237;&#190;mT           > 58 ED BE 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002546DC054A0, 16 bytes long.
 Data: <0&#237;&#190;mT           > 30 ED BE 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002546DC05590, 16 bytes long.
 Data: < &#237;&#190;mT           > 08 ED BE 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002546DC009E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002546DC059A0, 16 bytes long.
 Data: <&#224;&#236;&#190;mT           > E0 EC BE 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002546DBEECE0, 320 bytes long.
 Data: <&#160;Y&#192;mT   &#224;	&#192;mT   > A0 59 C0 6D 54 02 00 00 E0 09 C0 6D 54 02 00 00 
{274} normal block at 0x000002546DC05EA0, 16 bytes long.
 Data: <Pf&#192;mT           > 50 66 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002546DC05DB0, 16 bytes long.
 Data: <(f&#192;mT           > 28 66 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002546DC01040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002546DC05EF0, 16 bytes long.
 Data: < f&#192;mT           > 00 66 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002546DC00B60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002546DC063A0, 16 bytes long.
 Data: <He&#192;mT           > 48 65 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002546DC05CC0, 16 bytes long.
 Data: < e&#192;mT           > 20 65 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002546DC05950, 16 bytes long.
 Data: <&#248;d&#192;mT           > F8 64 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002546DC05E50, 16 bytes long.
 Data: <&#208;d&#192;mT           > D0 64 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002546DC05900, 16 bytes long.
 Data: <&#168;d&#192;mT           > A8 64 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002546DC05770, 16 bytes long.
 Data: < d&#192;mT           > 80 64 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002546DC05A90, 16 bytes long.
 Data: < J&#192;mT           > 00 4A C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002546DC04A00, 40 bytes long.
 Data: < Z&#192;mT    I&#192;mT   > 90 5A C0 6D 54 02 00 00 20 49 C0 6D 54 02 00 00 
{260} normal block at 0x000002546DC05B30, 16 bytes long.
 Data: <`d&#192;mT           > 60 64 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002546DC058B0, 16 bytes long.
 Data: <8d&#192;mT           > 38 64 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002546DC01160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002546DC05860, 16 bytes long.
 Data: < d&#192;mT           > 10 64 C0 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002546DC06410, 992 bytes long.
 Data: <`X&#192;mT   ` &#192;mT   > 60 58 C0 6D 54 02 00 00 60 11 C0 6D 54 02 00 00 
{92} normal block at 0x000002546DC01220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002546DBFDC80, 16 bytes long.
 Data: < &#229;&#190;mT           > 00 E5 BE 6D 54 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002546DBEE500, 40 bytes long.
 Data: < &#220;&#191;mT     &#192;mT   > 80 DC BF 6D 54 02 00 00 20 12 C0 6D 54 02 00 00 
{69} normal block at 0x000002546DBFDB90, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002546DBFD690, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002546DBFD960, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002546DBFD7D0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002546DBFDBE0, 16 bytes long.
 Data: <P   &#247;           > 50 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002546DBFD4B0, 16 bytes long.
 Data: <0   &#247;           > 30 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002546DBFD640, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002546DBFD730, 16 bytes long.
 Data: <    &#247;           > 10 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002546DBFD190, 16 bytes long.
 Data: <p   &#247;           > 70 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002546DBFD460, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 15 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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