Task 38638989

Name p38_3_A27_A18_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND1048_2
Workunit 31583697
Created 30 Apr 2026, 13:11:51 UTC
Sent 30 Apr 2026, 13:11:53 UTC
Report deadline 5 May 2026, 13:11:53 UTC
Received 10 May 2026, 23:36:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629186
Run time 3 hours 48 min 1 sec
CPU time 3 hours 4 min 49 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 31,246.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.75 MB
Peak swap size 6.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:12:55 (22404): wrapper (7.9.26016): starting
06:12:55 (22404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
06:12:56 (22404): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:12:56 (22404): 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\33\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\33\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
10:00:29 (22404): C:/Windows/system32/cmd.exe exited; CPU time 11089.484375
10:00:29 (22404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 246370035 bytes.
Dumping objects ->
{3835575} normal block at 0x00000216FAB84AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x00000216FAB847D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x00000216FAB84ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835542} normal block at 0x00000216FAB84A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x00000216FAB84A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835500} normal block at 0x00000216FC6F8000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x00000216FC70E840, 104 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) : {3835486} normal block at 0x00000216FAB7D070, 8 bytes long.
 Data: <  &#238;&#250;    > 00 00 EE FA 16 02 00 00 
{3834698} normal block at 0x00000216FC70ED10, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000216FAB7CF80, 8 bytes long.
 Data: <&#208;7u&#252;    > D0 37 75 FC 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000216FAB70D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000216FAB72000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000216FAB85840, 16 bytes long.
 Data: <&#200;f&#184;&#250;            > C8 66 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000216FAB85610, 16 bytes long.
 Data: <&#160;f&#184;&#250;            > A0 66 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000216FAB80EB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000216FAB85C00, 16 bytes long.
 Data: <xf&#184;&#250;            > 78 66 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000216FAB85E80, 16 bytes long.
 Data: <Pf&#184;&#250;            > 50 66 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000216FAB85570, 16 bytes long.
 Data: <(f&#184;&#250;            > 28 66 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000216FAB85CF0, 16 bytes long.
 Data: < f&#184;&#250;            > 00 66 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000216FAB84990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000216FAB85A20, 16 bytes long.
 Data: <&#248; &#184;&#250;            > F8 07 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000216FAB80DF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000216FAB85FC0, 16 bytes long.
 Data: <&#208; &#184;&#250;            > D0 07 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000216FAB857F0, 16 bytes long.
 Data: <&#168; &#184;&#250;            > A8 07 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000216FAB86010, 16 bytes long.
 Data: <  &#184;&#250;            > 80 07 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000216FAB86330, 16 bytes long.
 Data: <X &#184;&#250;            > 58 07 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000216FAB85BB0, 16 bytes long.
 Data: <0 &#184;&#250;            > 30 07 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000216FAB854D0, 16 bytes long.
 Data: <  &#184;&#250;            > 08 07 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000216FAB81270, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{275} normal block at 0x00000216FAB859D0, 16 bytes long.
 Data: <&#224; &#184;&#250;            > E0 06 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000216FAB806E0, 320 bytes long.
 Data: <&#208;Y&#184;&#250;    p &#184;&#250;    > D0 59 B8 FA 16 02 00 00 70 12 B8 FA 16 02 00 00 
{273} normal block at 0x00000216FAB85750, 16 bytes long.
 Data: <&#224;e&#184;&#250;            > E0 65 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216FAB85D40, 16 bytes long.
 Data: <&#184;e&#184;&#250;            > B8 65 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000216FAB80D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000216FAB85B60, 16 bytes long.
 Data: < e&#184;&#250;            > 90 65 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000216FAB812D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000216FAB86150, 16 bytes long.
 Data: <&#216;d&#184;&#250;            > D8 64 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000216FAB85D90, 16 bytes long.
 Data: <&#176;d&#184;&#250;            > B0 64 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000216FAB85520, 16 bytes long.
 Data: < d&#184;&#250;            > 88 64 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000216FAB85480, 16 bytes long.
 Data: <`d&#184;&#250;            > 60 64 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000216FAB85930, 16 bytes long.
 Data: <8d&#184;&#250;            > 38 64 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000216FAB85A70, 16 bytes long.
 Data: < d&#184;&#250;            > 10 64 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000216FAB85AC0, 16 bytes long.
 Data: <@H&#184;&#250;            > 40 48 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000216FAB84840, 40 bytes long.
 Data: <&#192;Z&#184;&#250;      o&#252;    > C0 5A B8 FA 16 02 00 00 00 80 6F FC 16 02 00 00 
{259} normal block at 0x00000216FAB85E30, 16 bytes long.
 Data: <&#240;c&#184;&#250;            > F0 63 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000216FAB85DE0, 16 bytes long.
 Data: <&#200;c&#184;&#250;            > C8 63 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000216FAB80C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000216FAB86060, 16 bytes long.
 Data: <&#160;c&#184;&#250;            > A0 63 B8 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000216FAB863A0, 992 bytes long.
 Data: <``&#184;&#250;    p &#184;&#250;    > 60 60 B8 FA 16 02 00 00 70 0C B8 FA 16 02 00 00 
{91} normal block at 0x00000216FAB80F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000216FAB7DB10, 16 bytes long.
 Data: <&#160;&#224;&#182;&#250;            > A0 E0 B6 FA 16 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000216FAB6E0A0, 40 bytes long.
 Data: < &#219;&#183;&#250;      &#184;&#250;    > 10 DB B7 FA 16 02 00 00 10 0F B8 FA 16 02 00 00 
{68} normal block at 0x00000216FAB7D840, 16 bytes long.
 Data: < &#234;&#155;&#177;&#246;           > 80 EA 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000216FAB7D340, 16 bytes long.
 Data: <@&#233;&#155;&#177;&#246;           > 40 E9 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000216FAB7D0C0, 16 bytes long.
 Data: <&#248;W &#177;&#246;           > F8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000216FAB7DB60, 16 bytes long.
 Data: <&#216;W &#177;&#246;           > D8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000216FAB7D7F0, 16 bytes long.
 Data: <P  &#177;&#246;           > 50 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000216FAB7D020, 16 bytes long.
 Data: <0  &#177;&#246;           > 30 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000216FAB7D660, 16 bytes long.
 Data: <&#224;  &#177;&#246;           > E0 02 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000216FAB7DAC0, 16 bytes long.
 Data: <   &#177;&#246;           > 10 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000216FAB7D890, 16 bytes long.
 Data: <p  &#177;&#246;           > 70 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000216FAB7D5C0, 16 bytes long.
 Data: < &#192;&#150;&#177;&#246;           > 18 C0 96 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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