Task 38622882

Name hif2a_2_A18_A08_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND3659_0
Workunit 31573578
Created 21 Apr 2026, 1:05:15 UTC
Sent 21 Apr 2026, 1:05:25 UTC
Report deadline 26 Apr 2026, 1:05:25 UTC
Received 21 Apr 2026, 8:40:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 35 min 51 sec
CPU time 1 hours 35 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.04 MB
Peak swap size 9.60 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:04:48 (51464): wrapper (7.9.26016): starting
03:04:48 (51464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
03:04:49 (51464): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:04:49 (51464): 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
04:39:48 (51464): C:/Windows/system32/cmd.exe exited; CPU time 5751.906250
04:39:48 (51464): 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: 121686401 bytes.
Dumping objects ->
{3835547} normal block at 0x000002474F0F40F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000002474F0F4080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000002474F0F4010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000002474F0F3FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000002474F0F3EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x0000024750E97520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x0000024750EB0C00, 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) : {3835458} normal block at 0x000002474F0ED0B0, 8 bytes long.
 Data: <   OG   > 00 00 07 4F 47 02 00 00 
{3834685} normal block at 0x0000024750EB0940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002474F0EDA60, 8 bytes long.
 Data: < a&#239;PG   > 80 61 EF 50 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002474F0F6900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002474F0E0CD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002474F0F52E0, 16 bytes long.
 Data: <xa OG           > 78 61 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002474F0F4CA0, 16 bytes long.
 Data: <Pa OG           > 50 61 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002474F0EEC60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002474F0F5420, 16 bytes long.
 Data: <(a OG           > 28 61 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002474F0F4BB0, 16 bytes long.
 Data: < a OG           > 00 61 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002474F0F5240, 16 bytes long.
 Data: <&#216;` OG           > D8 60 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002474F0F5B00, 16 bytes long.
 Data: <&#176;` OG           > B0 60 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002474F0F41D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002474F0F5A10, 16 bytes long.
 Data: <&#184;&#189; OG           > B8 BD 0D 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002474F0EF260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002474F0F4FC0, 16 bytes long.
 Data: < &#189; OG           > 90 BD 0D 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002474F0F51F0, 16 bytes long.
 Data: <h&#189; OG           > 68 BD 0D 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002474F0F59C0, 16 bytes long.
 Data: <@&#189; OG           > 40 BD 0D 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002474F0F5AB0, 16 bytes long.
 Data: < &#189; OG           > 18 BD 0D 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002474F0F4D40, 16 bytes long.
 Data: <&#240;&#188; OG           > F0 BC 0D 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002474F0F5010, 16 bytes long.
 Data: <&#200;&#188; OG           > C8 BC 0D 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002474F0EF500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002474F0F5290, 16 bytes long.
 Data: <&#160;&#188; OG           > A0 BC 0D 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002474F0DBCA0, 320 bytes long.
 Data: < R OG    &#245; OG   > 90 52 0F 4F 47 02 00 00 00 F5 0E 4F 47 02 00 00 
{277} normal block at 0x000002474F0F51A0, 16 bytes long.
 Data: < ` OG           > 90 60 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002474F0F4E80, 16 bytes long.
 Data: <h` OG           > 68 60 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002474F0EF020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002474F0F5060, 16 bytes long.
 Data: <@` OG           > 40 60 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002474F0EF200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002474F0F58D0, 16 bytes long.
 Data: < _ OG           > 88 5F 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002474F0F5880, 16 bytes long.
 Data: <`_ OG           > 60 5F 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002474F0F5150, 16 bytes long.
 Data: <8_ OG           > 38 5F 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002474F0F5740, 16 bytes long.
 Data: < _ OG           > 10 5F 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002474F0F5A60, 16 bytes long.
 Data: <&#232;^ OG           > E8 5E 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002474F0F5830, 16 bytes long.
 Data: <&#192;^ OG           > C0 5E 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002474F0F5100, 16 bytes long.
 Data: < C OG           > 20 43 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002474F0F4320, 40 bytes long.
 Data: < Q OG    u&#233;PG   > 00 51 0F 4F 47 02 00 00 20 75 E9 50 47 02 00 00 
{263} normal block at 0x000002474F0F5920, 16 bytes long.
 Data: <&#160;^ OG           > A0 5E 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002474F0F5560, 16 bytes long.
 Data: <x^ OG           > 78 5E 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002474F0EF1A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002474F0F5380, 16 bytes long.
 Data: <P^ OG           > 50 5E 0F 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002474F0F5E50, 992 bytes long.
 Data: < S OG   &#160;&#241; OG   > 80 53 0F 4F 47 02 00 00 A0 F1 0E 4F 47 02 00 00 
{95} normal block at 0x000002474F0EF980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002474F0ECE30, 16 bytes long.
 Data: < &#233; OG           > 10 E9 0D 4F 47 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002474F0DE910, 40 bytes long.
 Data: <0&#206; OG    &#249; OG   > 30 CE 0E 4F 47 02 00 00 80 F9 0E 4F 47 02 00 00 
{72} normal block at 0x000002474F0ED060, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002474F0ED010, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002474F0ED420, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002474F0ED330, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002474F0ED8D0, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002474F0ECC50, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002474F0ED600, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002474F0EDB50, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002474F0ED290, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002474F0ED830, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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