Task 38621327

Name p38_2_A08_A20_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND7095_1
Workunit 31572129
Created 20 Apr 2026, 8:55:36 UTC
Sent 20 Apr 2026, 8:55:54 UTC
Report deadline 25 Apr 2026, 8:55:54 UTC
Received 20 Apr 2026, 12:34:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 3 hours 19 min 25 sec
CPU time 3 hours 19 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.69 MB
Peak swap size 5.44 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:57:41 (20388): wrapper (7.9.26016): starting
04:57:41 (20388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
04:57:42 (20388): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:57:42 (20388): 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
08:34:37 (20388): C:/Windows/system32/cmd.exe exited; CPU time 11965.093750
08:34:37 (20388): 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: 278240953 bytes.
Dumping objects ->
{3835576} normal block at 0x00000299472F5740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x00000299472F5660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x0000029945646EA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x0000029945646DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000029945646D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000002994726B550, 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) : {3835488} normal block at 0x000002994563D780, 8 bytes long.
 Data: <  [E    > 00 00 5B 45 99 02 00 00 
{3833961} normal block at 0x000002994563DB40, 8 bytes long.
 Data: <&#160;&#219;bE    > A0 DB 62 45 99 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000029945631320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029945632440, 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 0x0000029945647F60, 16 bytes long.
 Data: <&#232;&#131;dE            > E8 83 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000299456473D0, 16 bytes long.
 Data: <&#192;&#131;dE            > C0 83 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002994563FA40, 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 0x0000029945647380, 16 bytes long.
 Data: < &#131;dE            > 98 83 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029945647EC0, 16 bytes long.
 Data: <p&#131;dE            > 70 83 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000299456476F0, 16 bytes long.
 Data: <H&#131;dE            > 48 83 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029945647B00, 16 bytes long.
 Data: < &#131;dE            > 20 83 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029945646B90, 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 0x0000029945647DD0, 16 bytes long.
 Data: < &#242;bE            > 88 F2 62 45 99 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002994563FE60, 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 0x0000029945647AB0, 16 bytes long.
 Data: <`&#242;bE            > 60 F2 62 45 99 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029945647BA0, 16 bytes long.
 Data: <8&#242;bE            > 38 F2 62 45 99 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029945647A60, 16 bytes long.
 Data: < &#242;bE            > 10 F2 62 45 99 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000299456476A0, 16 bytes long.
 Data: <&#232;&#241;bE            > E8 F1 62 45 99 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000299456475B0, 16 bytes long.
 Data: <&#192;&#241;bE            > C0 F1 62 45 99 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029945647F10, 16 bytes long.
 Data: < &#241;bE            > 98 F1 62 45 99 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002994563FD40, 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 0x0000029945647E70, 16 bytes long.
 Data: <p&#241;bE            > 70 F1 62 45 99 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002994562F170, 320 bytes long.
 Data: <p~dE    @&#253;cE    > 70 7E 64 45 99 02 00 00 40 FD 63 45 99 02 00 00 
{276} normal block at 0x0000029945647470, 16 bytes long.
 Data: < &#131;dE            > 00 83 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029945647330, 16 bytes long.
 Data: <&#216;&#130;dE            > D8 82 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029945640100, 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 0x0000029945647D30, 16 bytes long.
 Data: <&#176;&#130;dE            > B0 82 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002994563FEC0, 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 0x0000029945647100, 16 bytes long.
 Data: <&#248; dE            > F8 81 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029945647420, 16 bytes long.
 Data: <&#208; dE            > D0 81 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029945647A10, 16 bytes long.
 Data: <&#168; dE            > A8 81 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000299456478D0, 16 bytes long.
 Data: <  dE            > 80 81 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029945647650, 16 bytes long.
 Data: <X dE            > 58 81 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000299456472E0, 16 bytes long.
 Data: <0 dE            > 30 81 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029945647D80, 16 bytes long.
 Data: <&#240;odE            > F0 6F 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029945646FF0, 40 bytes long.
 Data: < }dE    P&#181;&G    > 80 7D 64 45 99 02 00 00 50 B5 26 47 99 02 00 00 
{262} normal block at 0x0000029945647510, 16 bytes long.
 Data: <  dE            > 10 81 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000299456479C0, 16 bytes long.
 Data: <&#232; dE            > E8 80 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029945640280, 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 0x0000029945647240, 16 bytes long.
 Data: <&#192; dE            > C0 80 64 45 99 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000299456480C0, 992 bytes long.
 Data: <@rdE      dE    > 40 72 64 45 99 02 00 00 80 02 64 45 99 02 00 00 
{94} normal block at 0x00000299456403A0, 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 0x000002994563D8C0, 16 bytes long.
 Data: <&#176;,cE            > B0 2C 63 45 99 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000029945632CB0, 40 bytes long.
 Data: <&#192;&#216;cE    &#160; dE    > C0 D8 63 45 99 02 00 00 A0 03 64 45 99 02 00 00 
{71} normal block at 0x000002994563DC30, 16 bytes long.
 Data: < &#234; u&#246;           > 80 EA 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002994563D690, 16 bytes long.
 Data: <@&#233; u&#246;           > 40 E9 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002994563E270, 16 bytes long.
 Data: <&#248;W u&#246;           > F8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002994563D820, 16 bytes long.
 Data: <&#216;W u&#246;           > D8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002994563D7D0, 16 bytes long.
 Data: <P  u&#246;           > 50 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002994563E130, 16 bytes long.
 Data: <0  u&#246;           > 30 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002994563E090, 16 bytes long.
 Data: <&#224;  u&#246;           > E0 02 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002994563DA00, 16 bytes long.
 Data: <   u&#246;           > 10 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002994563D960, 16 bytes long.
 Data: <p  u&#246;           > 70 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002994563D6E0, 16 bytes long.
 Data: < &#192; u&#246;           > 18 C0 19 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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