Task 38640094

Name p38_3_A34_A33_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND9975_1
Workunit 31587287
Created 1 May 2026, 7:25:45 UTC
Sent 1 May 2026, 7:25:49 UTC
Report deadline 6 May 2026, 7:25:49 UTC
Received 3 May 2026, 0:54:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 9 hours 5 min 59 sec
CPU time 8 hours 3 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,340.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.52 MB
Peak swap size 8.40 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:50:02 (13368): wrapper (7.9.26016): starting
08:50:02 (13368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
08:50:03 (13368): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:50:03 (13368): 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
17:54:00 (13368): C:/Windows/system32/cmd.exe exited; CPU time 28980.906250
17:54:00 (13368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 550003629 bytes.
Dumping objects ->
{3835460} normal block at 0x000002A8613FD7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x000002A8613FD9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000002A8613FD570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x000002A85F615110, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x000002A85F6150A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x000002A861444640, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x000002A86145F450, 102 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) : {3835371} normal block at 0x000002A85F60DEC0, 8 bytes long.
 Data: <  Z_&#168;   > 00 00 5A 5F A8 02 00 00 
{3834656} normal block at 0x000002A86145F030, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002A85F60E7D0, 8 bytes long.
 Data: < &#233;Ea&#168;   > 00 E9 45 61 A8 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002A85F612520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A85F600150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002A85F6162F0, 16 bytes long.
 Data: <&#216;pa_&#168;           > D8 70 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A85F616160, 16 bytes long.
 Data: <&#176;pa_&#168;           > B0 70 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A85F60FE90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002A85F6165C0, 16 bytes long.
 Data: < pa_&#168;           > 88 70 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A85F616D40, 16 bytes long.
 Data: <`pa_&#168;           > 60 70 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A85F616AC0, 16 bytes long.
 Data: <8pa_&#168;           > 38 70 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A85F616930, 16 bytes long.
 Data: < pa_&#168;           > 10 70 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A85F6153B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002A85F615F80, 16 bytes long.
 Data: <x `_&#168;           > 78 07 60 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A85F60FBF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002A85F6167A0, 16 bytes long.
 Data: <P `_&#168;           > 50 07 60 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A85F6164D0, 16 bytes long.
 Data: <( `_&#168;           > 28 07 60 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A85F616700, 16 bytes long.
 Data: <  `_&#168;           > 00 07 60 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A85F616480, 16 bytes long.
 Data: <&#216; `_&#168;           > D8 06 60 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A85F6160C0, 16 bytes long.
 Data: <&#176; `_&#168;           > B0 06 60 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A85F615DF0, 16 bytes long.
 Data: <  `_&#168;           > 88 06 60 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A85F60F710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002A85F616570, 16 bytes long.
 Data: <` `_&#168;           > 60 06 60 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A85F600660, 320 bytes long.
 Data: <pea_&#168;    &#247;`_&#168;   > 70 65 61 5F A8 02 00 00 10 F7 60 5F A8 02 00 00 
{279} normal block at 0x000002A85F616250, 16 bytes long.
 Data: <&#240;oa_&#168;           > F0 6F 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A85F615FD0, 16 bytes long.
 Data: <&#200;oa_&#168;           > C8 6F 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A85F60FE30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002A85F616A20, 16 bytes long.
 Data: <&#160;oa_&#168;           > A0 6F 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A85F60FA10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002A85F616840, 16 bytes long.
 Data: <&#232;na_&#168;           > E8 6E 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A85F6166B0, 16 bytes long.
 Data: <&#192;na_&#168;           > C0 6E 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A85F615E90, 16 bytes long.
 Data: < na_&#168;           > 98 6E 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A85F616C00, 16 bytes long.
 Data: <pna_&#168;           > 70 6E 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A85F615F30, 16 bytes long.
 Data: <Hna_&#168;           > 48 6E 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A85F616020, 16 bytes long.
 Data: < na_&#168;           > 20 6E 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A85F616B60, 16 bytes long.
 Data: <&#208;Ra_&#168;           > D0 52 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A85F6152D0, 40 bytes long.
 Data: <`ka_&#168;   @FDa&#168;   > 60 6B 61 5F A8 02 00 00 40 46 44 61 A8 02 00 00 
{265} normal block at 0x000002A85F616610, 16 bytes long.
 Data: < na_&#168;           > 00 6E 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A85F616520, 16 bytes long.
 Data: <&#216;ma_&#168;           > D8 6D 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A85F610130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002A85F6169D0, 16 bytes long.
 Data: <&#176;ma_&#168;           > B0 6D 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A85F616DB0, 992 bytes long.
 Data: <&#208;ia_&#168;   0 a_&#168;   > D0 69 61 5F A8 02 00 00 30 01 61 5F A8 02 00 00 
{97} normal block at 0x000002A85F610370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002A85F60E410, 16 bytes long.
 Data: < Ta_&#168;           > 20 54 61 5F A8 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002A85F615420, 40 bytes long.
 Data: < &#228;`_&#168;   p a_&#168;   > 10 E4 60 5F A8 02 00 00 70 03 61 5F A8 02 00 00 
{74} normal block at 0x000002A85F60D920, 16 bytes long.
 Data: < &#234;&#131;&#170;&#247;           > 80 EA 83 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A85F60E690, 16 bytes long.
 Data: <@&#233;&#131;&#170;&#247;           > 40 E9 83 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A85F60DE70, 16 bytes long.
 Data: <&#248;W &#170;&#247;           > F8 57 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A85F60E3C0, 16 bytes long.
 Data: <&#216;W &#170;&#247;           > D8 57 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A85F60E000, 16 bytes long.
 Data: <P  &#170;&#247;           > 50 04 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A85F60DB50, 16 bytes long.
 Data: <0  &#170;&#247;           > 30 04 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A85F60E230, 16 bytes long.
 Data: <&#224;  &#170;&#247;           > E0 02 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A85F60E050, 16 bytes long.
 Data: <   &#170;&#247;           > 10 04 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A85F60E1E0, 16 bytes long.
 Data: <p  &#170;&#247;           > 70 04 80 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A85F60E190, 16 bytes long.
 Data: < &#192;~&#170;&#247;           > 18 C0 7E AA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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