Task 38612133

Name p38_A26_A08_r0_5-QUICO_ATM_OpenFF_p38-3-6-RND1148_0
Workunit 31564778
Created 16 Apr 2026, 3:25:04 UTC
Sent 16 Apr 2026, 3:25:12 UTC
Report deadline 21 Apr 2026, 3:25:12 UTC
Received 16 Apr 2026, 21:20:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 7 hours 36 min 10 sec
CPU time 7 hours 36 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.81 MB
Peak swap size 25.09 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:00:25 (19028): wrapper (7.9.26016): starting
16:00:25 (19028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
16:00:26 (19028): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:00:26 (19028): 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
23:20:28 (19028): C:/Windows/system32/cmd.exe exited; CPU time 27370.734375
23:20:28 (19028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 374257345 bytes.
Dumping objects ->
{3835225} normal block at 0x0000027715932B80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000027715932640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000027715932B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000027715932100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000027713A2D870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x00000277158499B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000027713A88EA0, 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) : {3835136} normal block at 0x0000027713A25C30, 8 bytes long.
 Data: <  &#148; w   > 00 00 94 13 77 02 00 00 
{3834534} normal block at 0x0000027713A89040, 140 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 0x0000027713A26040, 8 bytes long.
 Data: < &#167;&#138; w   > 10 A7 8A 15 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000027713A2ED90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027713A146D0, 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 0x0000027713A30460, 16 bytes long.
 Data: <x &#163; w           > 78 15 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027713A30320, 16 bytes long.
 Data: <P &#163; w           > 50 15 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027713A298F0, 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 0x0000027713A2FD80, 16 bytes long.
 Data: <( &#163; w           > 28 15 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027713A30640, 16 bytes long.
 Data: <  &#163; w           > 00 15 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027713A300F0, 16 bytes long.
 Data: <&#216; &#163; w           > D8 14 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027713A305A0, 16 bytes long.
 Data: <&#176; &#163; w           > B0 14 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027713A2D8E0, 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 0x0000027713A2FD30, 16 bytes long.
 Data: <H&#142;&#162; w           > 48 8E A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027713A29CB0, 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 0x0000027713A2FDD0, 16 bytes long.
 Data: < &#142;&#162; w           > 20 8E A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027713A30870, 16 bytes long.
 Data: <&#248; &#162; w           > F8 8D A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027713A30C30, 16 bytes long.
 Data: <&#208; &#162; w           > D0 8D A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027713A30820, 16 bytes long.
 Data: <&#168; &#162; w           > A8 8D A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027713A2FCE0, 16 bytes long.
 Data: <  &#162; w           > 80 8D A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027713A308C0, 16 bytes long.
 Data: <X &#162; w           > 58 8D A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027713A29830, 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 0x0000027713A303C0, 16 bytes long.
 Data: <0 &#162; w           > 30 8D A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027713A28D30, 320 bytes long.
 Data: <&#192; &#163; w   0 &#162; w   > C0 03 A3 13 77 02 00 00 30 98 A2 13 77 02 00 00 
{270} normal block at 0x0000027713A30910, 16 bytes long.
 Data: <  &#163; w           > 90 14 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027713A306E0, 16 bytes long.
 Data: <h &#163; w           > 68 14 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027713A29170, 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 0x0000027713A305F0, 16 bytes long.
 Data: <@ &#163; w           > 40 14 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027713A29D10, 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 0x0000027713A302D0, 16 bytes long.
 Data: <  &#163; w           > 88 13 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027713A307D0, 16 bytes long.
 Data: <` &#163; w           > 60 13 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027713A300A0, 16 bytes long.
 Data: <8 &#163; w           > 38 13 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027713A30780, 16 bytes long.
 Data: <  &#163; w           > 10 13 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027713A30280, 16 bytes long.
 Data: <&#232; &#163; w           > E8 12 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027713A30500, 16 bytes long.
 Data: <&#192; &#163; w           > C0 12 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027713A301E0, 16 bytes long.
 Data: <P&#217;&#162; w           > 50 D9 A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027713A2D950, 40 bytes long.
 Data: <&#224; &#163; w   &#176; &#132; w   > E0 01 A3 13 77 02 00 00 B0 99 84 15 77 02 00 00 
{256} normal block at 0x0000027713A30BE0, 16 bytes long.
 Data: <&#160; &#163; w           > A0 12 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027713A30190, 16 bytes long.
 Data: <x &#163; w           > 78 12 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027713A29290, 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 0x0000027713A30410, 16 bytes long.
 Data: <P &#163; w           > 50 12 A3 13 77 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000027713A31250, 992 bytes long.
 Data: <  &#163; w    &#146;&#162; w   > 10 04 A3 13 77 02 00 00 90 92 A2 13 77 02 00 00 
{88} normal block at 0x0000027713A29590, 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 0x0000027713A25E10, 16 bytes long.
 Data: <&#160;&#218;&#162; w           > A0 DA A2 13 77 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000027713A2DAA0, 40 bytes long.
 Data: < ^&#162; w    &#149;&#162; w   > 10 5E A2 13 77 02 00 00 90 95 A2 13 77 02 00 00 
{65} normal block at 0x0000027713A26450, 16 bytes long.
 Data: < &#234;} &#247;           > 80 EA 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027713A26770, 16 bytes long.
 Data: <@&#233;} &#247;           > 40 E9 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027713A260E0, 16 bytes long.
 Data: <&#248;Wz &#247;           > F8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027713A266D0, 16 bytes long.
 Data: <&#216;Wz &#247;           > D8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027713A25A50, 16 bytes long.
 Data: <P z &#247;           > 50 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027713A25FF0, 16 bytes long.
 Data: <0 z &#247;           > 30 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027713A25BE0, 16 bytes long.
 Data: <&#224; z &#247;           > E0 02 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027713A261D0, 16 bytes long.
 Data: <  z &#247;           > 10 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027713A25FA0, 16 bytes long.
 Data: <p z &#247;           > 70 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027713A25F00, 16 bytes long.
 Data: < &#192;x &#247;           > 18 C0 78 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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