Task 38635119

Name BACE_A28_A16_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND7571_0
Workunit 31583595
Created 28 Apr 2026, 12:51:38 UTC
Sent 28 Apr 2026, 12:59:00 UTC
Report deadline 3 May 2026, 12:59:00 UTC
Received 29 Apr 2026, 14:38:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652266
Run time 13 hours 40 min 14 sec
CPU time 13 hours 5 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,909.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.69 MB
Peak swap size 8.30 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:57:05 (20564): wrapper (7.9.26016): starting
02:57:05 (20564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A16_0.pdb
QB_A28_A16_0.xml
QB_A28_A16.inpcrd
QB_A28_A16_input.yaml
QB_A28_A16.pdb
QB_A28_A16.prmtop
QB_A28_A16_sys.xml
run.bat
run.sh
02:57:11 (20564): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:57:11 (20564): 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
16:36:36 (20564): C:/Windows/system32/cmd.exe exited; CPU time 47143.343750
16:36:36 (20564): 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: 835292935 bytes.
Dumping objects ->
{3835489} normal block at 0x000001A3689AFFC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001A3689AFF50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000001A3689AFD90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835456} normal block at 0x000001A3689AFEE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001A366CB4FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835414} normal block at 0x000001A368A27700, 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) : {3835401} normal block at 0x000001A366CADC10, 8 bytes long.
 Data: <  &#195;f&#163;   > 00 00 C3 66 A3 01 00 00 
{3833963} normal block at 0x000001A366CAD350, 8 bytes long.
 Data: < z&#167;h&#163;   > 80 7A A7 68 A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A366CA1D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A366C9E6D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A366CB5970, 16 bytes long.
 Data: < l&#203;f&#163;           > 08 6C CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A366CB6870, 16 bytes long.
 Data: <&#224;k&#203;f&#163;           > E0 6B CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A366CB11B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A366CB5A10, 16 bytes long.
 Data: <&#184;k&#203;f&#163;           > B8 6B CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A366CB6500, 16 bytes long.
 Data: < k&#203;f&#163;           > 90 6B CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A366CB64B0, 16 bytes long.
 Data: <hk&#203;f&#163;           > 68 6B CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A366CB6230, 16 bytes long.
 Data: <@k&#203;f&#163;           > 40 6B CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A366CB5100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A366CB6410, 16 bytes long.
 Data: <&#216; &#202;f&#163;           > D8 03 CA 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A366CB1270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A366CB5920, 16 bytes long.
 Data: <&#176; &#202;f&#163;           > B0 03 CA 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A366CB6000, 16 bytes long.
 Data: <  &#202;f&#163;           > 88 03 CA 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A366CB65A0, 16 bytes long.
 Data: <` &#202;f&#163;           > 60 03 CA 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A366CB63C0, 16 bytes long.
 Data: <8 &#202;f&#163;           > 38 03 CA 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A366CB5BF0, 16 bytes long.
 Data: <  &#202;f&#163;           > 10 03 CA 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A366CB5FB0, 16 bytes long.
 Data: <&#232; &#202;f&#163;           > E8 02 CA 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A366CB1570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A366CB5C90, 16 bytes long.
 Data: <&#192; &#202;f&#163;           > C0 02 CA 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A366CA02C0, 320 bytes long.
 Data: < \&#203;f&#163;   p &#203;f&#163;   > 90 5C CB 66 A3 01 00 00 70 15 CB 66 A3 01 00 00 
{277} normal block at 0x000001A366CB5E20, 16 bytes long.
 Data: < k&#203;f&#163;           > 20 6B CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A366CB5BA0, 16 bytes long.
 Data: <&#248;j&#203;f&#163;           > F8 6A CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A366CB1450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A366CB5F60, 16 bytes long.
 Data: <&#208;j&#203;f&#163;           > D0 6A CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A366CB1510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A366CB6190, 16 bytes long.
 Data: < j&#203;f&#163;           > 18 6A CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A366CB5F10, 16 bytes long.
 Data: <&#240;i&#203;f&#163;           > F0 69 CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A366CB5B50, 16 bytes long.
 Data: <&#200;i&#203;f&#163;           > C8 69 CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A366CB60F0, 16 bytes long.
 Data: <&#160;i&#203;f&#163;           > A0 69 CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A366CB5DD0, 16 bytes long.
 Data: <xi&#203;f&#163;           > 78 69 CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A366CB6370, 16 bytes long.
 Data: <Pi&#203;f&#163;           > 50 69 CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A366CB6050, 16 bytes long.
 Data: <&#208;N&#203;f&#163;           > D0 4E CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A366CB4ED0, 40 bytes long.
 Data: <P`&#203;f&#163;    w&#162;h&#163;   > 50 60 CB 66 A3 01 00 00 00 77 A2 68 A3 01 00 00 
{263} normal block at 0x000001A366CB5B00, 16 bytes long.
 Data: <0i&#203;f&#163;           > 30 69 CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A366CB62D0, 16 bytes long.
 Data: < i&#203;f&#163;           > 08 69 CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A366CB1630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A366CB5AB0, 16 bytes long.
 Data: <&#224;h&#203;f&#163;           > E0 68 CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A366CB68E0, 992 bytes long.
 Data: <&#176;Z&#203;f&#163;   0 &#203;f&#163;   > B0 5A CB 66 A3 01 00 00 30 16 CB 66 A3 01 00 00 
{95} normal block at 0x000001A366CB1BD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A366CAD3F0, 16 bytes long.
 Data: <`N&#203;f&#163;           > 60 4E CB 66 A3 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A366CB4E60, 40 bytes long.
 Data: <&#240;&#211;&#202;f&#163;   &#208; &#203;f&#163;   > F0 D3 CA 66 A3 01 00 00 D0 1B CB 66 A3 01 00 00 
{72} normal block at 0x000001A366CAD1C0, 16 bytes long.
 Data: < &#234;A&#154;&#246;           > 80 EA 41 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A366CADB70, 16 bytes long.
 Data: <@&#233;A&#154;&#246;           > 40 E9 41 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A366CAD800, 16 bytes long.
 Data: <&#248;W>&#154;&#246;           > F8 57 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A366CAD710, 16 bytes long.
 Data: <&#216;W>&#154;&#246;           > D8 57 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A366CADBC0, 16 bytes long.
 Data: <P >&#154;&#246;           > 50 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A366CADDA0, 16 bytes long.
 Data: <0 >&#154;&#246;           > 30 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A366CADD50, 16 bytes long.
 Data: <&#224; >&#154;&#246;           > E0 02 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A366CAD8A0, 16 bytes long.
 Data: <  >&#154;&#246;           > 10 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A366CADE40, 16 bytes long.
 Data: <p >&#154;&#246;           > 70 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A366CAD7B0, 16 bytes long.
 Data: < &#192;<&#154;&#246;           > 18 C0 3C 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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