Task 38617863

Name hif2a_2_A28_A08_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND3262_0
Workunit 31569449
Created 18 Apr 2026, 7:59:59 UTC
Sent 18 Apr 2026, 8:00:07 UTC
Report deadline 23 Apr 2026, 8:00:07 UTC
Received 18 Apr 2026, 11:43:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652087
Run time 3 hours 43 min 19 sec
CPU time 3 hours 31 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,950.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 445.56 MB
Peak swap size 3.48 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:01:19 (1780): wrapper (7.9.26016): starting
09:01:19 (1780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
09:01:20 (1780): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:01:20 (1780): 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\7\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\7\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
12:43:33 (1780): C:/Windows/system32/cmd.exe exited; CPU time 12717.000000
12:43:33 (1780): 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: 171253781 bytes.
Dumping objects ->
{3835446} normal block at 0x000001D389016500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x000001D389016420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001D389016180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835413} normal block at 0x000001D3890161F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835402} normal block at 0x000001D389016340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835371} normal block at 0x000001D38AB97AF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x000001D38ABAE630, 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) : {3835357} normal block at 0x000001D38900D8A0, 8 bytes long.
 Data: <  I&#137;&#211;   > 00 00 49 89 D3 01 00 00 
{3834642} normal block at 0x000001D38ABAEC60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001D38900D350, 8 bytes long.
 Data: <&#192;&#213;&#255; &#211;   > C0 D5 FF 88 D3 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D389000AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D389002310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D389015530, 16 bytes long.
 Data: <8` &#137;&#211;           > 38 60 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D389014D60, 16 bytes long.
 Data: < ` &#137;&#211;           > 10 60 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D389010F70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D3890150D0, 16 bytes long.
 Data: <&#232;_ &#137;&#211;           > E8 5F 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D3890154E0, 16 bytes long.
 Data: <&#192;_ &#137;&#211;           > C0 5F 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D389014DB0, 16 bytes long.
 Data: < _ &#137;&#211;           > 98 5F 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D389015120, 16 bytes long.
 Data: <p_ &#137;&#211;           > 70 5F 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D389016260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D3890155D0, 16 bytes long.
 Data: <&#248;  &#137;&#211;           > F8 05 00 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D389010D30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D389014EA0, 16 bytes long.
 Data: <&#208;  &#137;&#211;           > D0 05 00 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D389014E00, 16 bytes long.
 Data: <&#168;  &#137;&#211;           > A8 05 00 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D389015260, 16 bytes long.
 Data: <   &#137;&#211;           > 80 05 00 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D389014B80, 16 bytes long.
 Data: <X  &#137;&#211;           > 58 05 00 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D389015440, 16 bytes long.
 Data: <0  &#137;&#211;           > 30 05 00 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D3890156C0, 16 bytes long.
 Data: <   &#137;&#211;           > 08 05 00 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D389010EB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D389014AE0, 16 bytes long.
 Data: <&#224;  &#137;&#211;           > E0 04 00 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D3890004E0, 320 bytes long.
 Data: <&#224;J &#137;&#211;   &#176;  &#137;&#211;   > E0 4A 01 89 D3 01 00 00 B0 0E 01 89 D3 01 00 00 
{272} normal block at 0x000001D389015710, 16 bytes long.
 Data: <P_ &#137;&#211;           > 50 5F 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D3890153F0, 16 bytes long.
 Data: <(_ &#137;&#211;           > 28 5F 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D389010F10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D3890153A0, 16 bytes long.
 Data: < _ &#137;&#211;           > 00 5F 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D389010730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D389015210, 16 bytes long.
 Data: <H^ &#137;&#211;           > 48 5E 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D389014EF0, 16 bytes long.
 Data: < ^ &#137;&#211;           > 20 5E 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D3890149F0, 16 bytes long.
 Data: <&#248;] &#137;&#211;           > F8 5D 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D389015800, 16 bytes long.
 Data: <&#208;] &#137;&#211;           > D0 5D 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D3890151C0, 16 bytes long.
 Data: <&#168;] &#137;&#211;           > A8 5D 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D389015490, 16 bytes long.
 Data: < ] &#137;&#211;           > 80 5D 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D389014A40, 16 bytes long.
 Data: < &#209;&#255; &#211;           > 20 D1 FF 88 D3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D388FFD120, 40 bytes long.
 Data: <@J &#137;&#211;   &#240;z&#185;&#138;&#211;   > 40 4A 01 89 D3 01 00 00 F0 7A B9 8A D3 01 00 00 
{258} normal block at 0x000001D3890149A0, 16 bytes long.
 Data: <`] &#137;&#211;           > 60 5D 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D389015350, 16 bytes long.
 Data: <8] &#137;&#211;           > 38 5D 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D389010CD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D389014A90, 16 bytes long.
 Data: < ] &#137;&#211;           > 10 5D 01 89 D3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D389015D10, 992 bytes long.
 Data: < J &#137;&#211;   &#208;  &#137;&#211;   > 90 4A 01 89 D3 01 00 00 D0 0C 01 89 D3 01 00 00 
{90} normal block at 0x000001D3890110F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D38900D7B0, 16 bytes long.
 Data: <0&#197;&#255; &#211;           > 30 C5 FF 88 D3 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D388FFC530, 40 bytes long.
 Data: <&#176;&#215; &#137;&#211;   &#240;  &#137;&#211;   > B0 D7 00 89 D3 01 00 00 F0 10 01 89 D3 01 00 00 
{67} normal block at 0x000001D38900D580, 16 bytes long.
 Data: < &#234;&#148; &#246;           > 80 EA 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D38900D990, 16 bytes long.
 Data: <@&#233;&#148; &#246;           > 40 E9 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D38900D440, 16 bytes long.
 Data: <&#248;W&#145; &#246;           > F8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D38900D940, 16 bytes long.
 Data: <&#216;W&#145; &#246;           > D8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D38900DD00, 16 bytes long.
 Data: <P &#145; &#246;           > 50 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D38900CF40, 16 bytes long.
 Data: <0 &#145; &#246;           > 30 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D38900D170, 16 bytes long.
 Data: <&#224; &#145; &#246;           > E0 02 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D38900D4E0, 16 bytes long.
 Data: <  &#145; &#246;           > 10 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D38900D260, 16 bytes long.
 Data: <p &#145; &#246;           > 70 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D38900D710, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 8F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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