Task 38621792

Name hif2a_2_A39_A13_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND7383_0
Workunit 31572639
Created 20 Apr 2026, 11:25:48 UTC
Sent 20 Apr 2026, 11:25:52 UTC
Report deadline 25 Apr 2026, 11:25:52 UTC
Received 20 Apr 2026, 23:29:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641869
Run time 12 hours 3 min 19 sec
CPU time 11 hours 21 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,973.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.20 MB
Peak swap size 6.49 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:28:03 (43800): wrapper (7.9.26016): starting
06:28:03 (43800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
06:28:04 (43800): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:28:04 (43800): 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\16\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\16\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
18:29:19 (43800): C:/Windows/system32/cmd.exe exited; CPU time 40869.687500
18:29:19 (43800): 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: 947596563 bytes.
Dumping objects ->
{3835242} normal block at 0x0000026CEC1CE970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000026CEC1CE580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000026CEC1CE900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x0000026CEA5560E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000026CEA555D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x0000026CEC21D190, 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) : {3835154} normal block at 0x0000026CEA54E920, 8 bytes long.
 Data: <  &#177;&#234;l   > 00 00 B1 EA 6C 02 00 00 
{3833961} normal block at 0x0000026CEA54E420, 8 bytes long.
 Data: <&#160;&#221;S&#234;l   > A0 DD 53 EA 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026CEA541690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026CEA5424C0, 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 0x0000026CEA5568B0, 16 bytes long.
 Data: <&#184;yU&#234;l           > B8 79 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026CEA556E00, 16 bytes long.
 Data: < yU&#234;l           > 90 79 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026CEA550EE0, 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 0x0000026CEA556860, 16 bytes long.
 Data: <hyU&#234;l           > 68 79 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026CEA5567C0, 16 bytes long.
 Data: <@yU&#234;l           > 40 79 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026CEA556770, 16 bytes long.
 Data: < yU&#234;l           > 18 79 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026CEA556DB0, 16 bytes long.
 Data: <&#240;xU&#234;l           > F0 78 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026CEA555AC0, 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 0x0000026CEA556AE0, 16 bytes long.
 Data: <&#216; T&#234;l           > D8 0D 54 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026CEA550B20, 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 0x0000026CEA556F90, 16 bytes long.
 Data: <&#176; T&#234;l           > B0 0D 54 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026CEA556EA0, 16 bytes long.
 Data: <  T&#234;l           > 88 0D 54 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026CEA556C70, 16 bytes long.
 Data: <` T&#234;l           > 60 0D 54 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026CEA556950, 16 bytes long.
 Data: <8 T&#234;l           > 38 0D 54 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026CEA556B80, 16 bytes long.
 Data: <  T&#234;l           > 10 0D 54 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026CEA557350, 16 bytes long.
 Data: <&#232; T&#234;l           > E8 0C 54 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026CEA550E20, 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 0x0000026CEA556CC0, 16 bytes long.
 Data: <&#192; T&#234;l           > C0 0C 54 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026CEA540CC0, 320 bytes long.
 Data: <&#192;lU&#234;l     U&#234;l   > C0 6C 55 EA 6C 02 00 00 20 0E 55 EA 6C 02 00 00 
{276} normal block at 0x0000026CEA556810, 16 bytes long.
 Data: <&#208;xU&#234;l           > D0 78 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026CEA557580, 16 bytes long.
 Data: <&#168;xU&#234;l           > A8 78 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026CEA5510C0, 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 0x0000026CEA5573F0, 16 bytes long.
 Data: < xU&#234;l           > 80 78 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026CEA5509A0, 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 0x0000026CEA556A40, 16 bytes long.
 Data: <&#200;wU&#234;l           > C8 77 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026CEA556EF0, 16 bytes long.
 Data: <&#160;wU&#234;l           > A0 77 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026CEA556D60, 16 bytes long.
 Data: <xwU&#234;l           > 78 77 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026CEA556D10, 16 bytes long.
 Data: <PwU&#234;l           > 50 77 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026CEA557170, 16 bytes long.
 Data: <(wU&#234;l           > 28 77 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026CEA557530, 16 bytes long.
 Data: < wU&#234;l           > 00 77 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026CEA5569F0, 16 bytes long.
 Data: <@^U&#234;l           > 40 5E 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026CEA555E40, 40 bytes long.
 Data: <&#240;iU&#234;l    &#209;!&#236;l   > F0 69 55 EA 6C 02 00 00 90 D1 21 EC 6C 02 00 00 
{262} normal block at 0x0000026CEA556F40, 16 bytes long.
 Data: <&#224;vU&#234;l           > E0 76 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026CEA556BD0, 16 bytes long.
 Data: <&#184;vU&#234;l           > B8 76 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026CEA550A60, 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 0x0000026CEA556C20, 16 bytes long.
 Data: < vU&#234;l           > 90 76 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026CEA557690, 992 bytes long.
 Data: < lU&#234;l   ` U&#234;l   > 20 6C 55 EA 6C 02 00 00 60 0A 55 EA 6C 02 00 00 
{94} normal block at 0x0000026CEA550880, 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 0x0000026CEA54E6F0, 16 bytes long.
 Data: <&#208;]U&#234;l           > D0 5D 55 EA 6C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026CEA555DD0, 40 bytes long.
 Data: <&#240;&#230;T&#234;l     U&#234;l   > F0 E6 54 EA 6C 02 00 00 80 08 55 EA 6C 02 00 00 
{71} normal block at 0x0000026CEA54E330, 16 bytes long.
 Data: < &#234; &#253;&#246;           > 80 EA 18 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026CEA54E100, 16 bytes long.
 Data: <@&#233; &#253;&#246;           > 40 E9 18 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026CEA54E1A0, 16 bytes long.
 Data: <&#248;W &#253;&#246;           > F8 57 15 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026CEA54E560, 16 bytes long.
 Data: <&#216;W &#253;&#246;           > D8 57 15 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026CEA54E3D0, 16 bytes long.
 Data: <P  &#253;&#246;           > 50 04 15 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026CEA54DF70, 16 bytes long.
 Data: <0  &#253;&#246;           > 30 04 15 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026CEA54DF20, 16 bytes long.
 Data: <&#224;  &#253;&#246;           > E0 02 15 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026CEA54E2E0, 16 bytes long.
 Data: <   &#253;&#246;           > 10 04 15 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026CEA54DED0, 16 bytes long.
 Data: <p  &#253;&#246;           > 70 04 15 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026CEA54DE30, 16 bytes long.
 Data: < &#192; &#253;&#246;           > 18 C0 13 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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