Task 38623064

Name p38_2_A23_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND5594_1
Workunit 31573633
Created 21 Apr 2026, 4:44:19 UTC
Sent 21 Apr 2026, 4:44:22 UTC
Report deadline 26 Apr 2026, 4:44:22 UTC
Received 22 Apr 2026, 16:01:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 9 hours 12 min 12 sec
CPU time 5 hours 8 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.00 MB
Peak swap size 9.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:47:00 (33020): wrapper (7.9.26016): starting
15:47:00 (33020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
15:47:01 (33020): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:47:01 (33020): 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\1\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\1\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
00:58:18 (33020): C:/Windows/system32/cmd.exe exited; CPU time 18484.640625
00:58:18 (33020): 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: 660561037 bytes.
Dumping objects ->
{3835367} normal block at 0x00000178BD161050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x00000178BD161670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x00000178BD160CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x00000178BD161130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x00000178BD1617C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x00000178C0BD7510, 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) : {3835279} normal block at 0x00000178BD158C60, 8 bytes long.
 Data: <  m&#189;x   > 00 00 6D BD 78 01 00 00 
{3834065} normal block at 0x00000178BD1588F0, 8 bytes long.
 Data: <Px&#194;&#192;x   > 50 78 C2 C0 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000178BD142A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000178BD1430A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000178BD15E280, 16 bytes long.
 Data: <X&#218; &#189;x           > 58 DA 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000178BD15E410, 16 bytes long.
 Data: <0&#218; &#189;x           > 30 DA 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000178BD156A00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000178BD15E820, 16 bytes long.
 Data: < &#218; &#189;x           > 08 DA 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000178BD15E500, 16 bytes long.
 Data: < &#217; &#189;x           > E0 D9 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000178BD15E320, 16 bytes long.
 Data: <&#184;&#217; &#189;x           > B8 D9 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000178BD15E6E0, 16 bytes long.
 Data: < &#217; &#189;x           > 90 D9 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000178BD158070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000178BD15DFB0, 16 bytes long.
 Data: < &#209; &#189;x           > 98 D1 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000178BD156280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000178BD15E4B0, 16 bytes long.
 Data: <p&#209; &#189;x           > 70 D1 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000178BD15E5A0, 16 bytes long.
 Data: <H&#209; &#189;x           > 48 D1 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000178BD15DBA0, 16 bytes long.
 Data: < &#209; &#189;x           > 20 D1 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000178BD15DC90, 16 bytes long.
 Data: < &#208; &#189;x           > F8 D0 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000178BD15DC40, 16 bytes long.
 Data: <&#208;&#208; &#189;x           > D0 D0 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000178BD15E230, 16 bytes long.
 Data: <&#168;&#208; &#189;x           > A8 D0 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000178BD1561C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000178BD15E460, 16 bytes long.
 Data: < &#208; &#189;x           > 80 D0 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000178BD15D080, 320 bytes long.
 Data: <`  &#189;x   &#192;a &#189;x   > 60 E4 15 BD 78 01 00 00 C0 61 15 BD 78 01 00 00 
{278} normal block at 0x00000178BD15E550, 16 bytes long.
 Data: <p&#217; &#189;x           > 70 D9 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000178BD15DBF0, 16 bytes long.
 Data: <H&#217; &#189;x           > 48 D9 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000178BD156460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000178BD15E190, 16 bytes long.
 Data: < &#217; &#189;x           > 20 D9 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000178BD156AC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000178BD15E0A0, 16 bytes long.
 Data: <h&#216; &#189;x           > 68 D8 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000178BD15DE70, 16 bytes long.
 Data: <@&#216; &#189;x           > 40 D8 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000178BD15E5F0, 16 bytes long.
 Data: < &#216; &#189;x           > 18 D8 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000178BD158760, 16 bytes long.
 Data: < &#215; &#189;x           > F0 D7 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000178BD158620, 16 bytes long.
 Data: <&#200;&#215; &#189;x           > C8 D7 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000178BD159390, 16 bytes long.
 Data: < &#215; &#189;x           > A0 D7 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000178BD159340, 16 bytes long.
 Data: <&#192;  &#189;x           > C0 81 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000178BD1581C0, 40 bytes long.
 Data: <@  &#189;x    u&#189;&#192;x   > 40 93 15 BD 78 01 00 00 10 75 BD C0 78 01 00 00 
{264} normal block at 0x00000178BD158DF0, 16 bytes long.
 Data: < &#215; &#189;x           > 80 D7 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000178BD1586C0, 16 bytes long.
 Data: <X&#215; &#189;x           > 58 D7 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000178BD155EC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000178BD1585D0, 16 bytes long.
 Data: <0&#215; &#189;x           > 30 D7 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000178BD15D730, 992 bytes long.
 Data: <&#208;  &#189;x   &#192;^ &#189;x   > D0 85 15 BD 78 01 00 00 C0 5E 15 BD 78 01 00 00 
{96} normal block at 0x00000178BD156940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000178BD158850, 16 bytes long.
 Data: <&#208;} &#189;x           > D0 7D 15 BD 78 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000178BD157DD0, 40 bytes long.
 Data: <P  &#189;x   @i &#189;x   > 50 88 15 BD 78 01 00 00 40 69 15 BD 78 01 00 00 
{71} normal block at 0x00000178BD158580, 16 bytes long.
 Data: <  K`            > 80 EA 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000178BD158800, 16 bytes long.
 Data: <@ K`            > 40 E9 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000178BD1589E0, 16 bytes long.
 Data: < WH`            > F8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000178BD158F30, 16 bytes long.
 Data: <&#216;WH`            > D8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000178BD158990, 16 bytes long.
 Data: <P H`            > 50 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000178BD159020, 16 bytes long.
 Data: <0 H`            > 30 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000178BD158940, 16 bytes long.
 Data: <  H`            > E0 02 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000178BD1587B0, 16 bytes long.
 Data: <  H`            > 10 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000178BD1588A0, 16 bytes long.
 Data: <p H`            > 70 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000178BD158A30, 16 bytes long.
 Data: < &#192;F`            > 18 C0 46 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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