Task 38614039

Name p38_A22_A16_r0_1-QUICO_ATM_OpenFF_p38-2-6-RND5726_2
Workunit 31566108
Created 17 Apr 2026, 7:10:39 UTC
Sent 17 Apr 2026, 7:10:41 UTC
Report deadline 22 Apr 2026, 7:10:41 UTC
Received 17 Apr 2026, 12:21:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618419
Run time 5 hours 10 min 25 sec
CPU time 5 hours 10 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,469.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.91 MB
Peak swap size 5.28 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:12:25 (16576): wrapper (7.9.26016): starting
02:12:25 (16576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
02:12:27 (16576): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:12:27 (16576): 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
07:21:07 (16576): C:/Windows/system32/cmd.exe exited; CPU time 18625.406250
07:21:07 (16576): 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: 330600829 bytes.
Dumping objects ->
{3835513} normal block at 0x0000026BC93A9960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x0000026BC76F6610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x0000026BC76F65A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x0000026BC76F6450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000026BC76F6300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x0000026BC930E3E0, 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) : {3835425} normal block at 0x0000026BC76EE010, 8 bytes long.
 Data: <  &#197;&#199;k   > 00 00 C5 C7 6B 02 00 00 
{3833961} normal block at 0x0000026BC76EE060, 8 bytes long.
 Data: <&#224;&#130;:&#201;k   > E0 82 3A C9 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026BC76E2B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026BC76E0270, 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 0x0000026BC76F7030, 16 bytes long.
 Data: < zo&#199;k           > 08 7A 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026BC76F6CC0, 16 bytes long.
 Data: <&#224;yo&#199;k           > E0 79 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026BC76F24F0, 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 0x0000026BC76F7080, 16 bytes long.
 Data: <&#184;yo&#199;k           > B8 79 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026BC76F7620, 16 bytes long.
 Data: < yo&#199;k           > 90 79 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026BC76F7440, 16 bytes long.
 Data: <hyo&#199;k           > 68 79 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026BC76F7580, 16 bytes long.
 Data: <@yo&#199;k           > 40 79 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026BC76F64C0, 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 0x0000026BC76F72B0, 16 bytes long.
 Data: <X8n&#199;k           > 58 38 6E C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026BC76F2910, 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 0x0000026BC76F6F40, 16 bytes long.
 Data: <08n&#199;k           > 30 38 6E C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026BC76F75D0, 16 bytes long.
 Data: < 8n&#199;k           > 08 38 6E C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026BC76F6B30, 16 bytes long.
 Data: <&#224;7n&#199;k           > E0 37 6E C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026BC76F7170, 16 bytes long.
 Data: <&#184;7n&#199;k           > B8 37 6E C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026BC76F7260, 16 bytes long.
 Data: < 7n&#199;k           > 90 37 6E C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026BC76F6C70, 16 bytes long.
 Data: <h7n&#199;k           > 68 37 6E C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026BC76F1FB0, 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 0x0000026BC76F7120, 16 bytes long.
 Data: <@7n&#199;k           > 40 37 6E C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026BC76E3740, 320 bytes long.
 Data: < qo&#199;k   &#176; o&#199;k   > 20 71 6F C7 6B 02 00 00 B0 1F 6F C7 6B 02 00 00 
{276} normal block at 0x0000026BC76F6C20, 16 bytes long.
 Data: < yo&#199;k           > 20 79 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026BC76F6B80, 16 bytes long.
 Data: <&#248;xo&#199;k           > F8 78 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026BC76F1F50, 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 0x0000026BC76F6EA0, 16 bytes long.
 Data: <&#208;xo&#199;k           > D0 78 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026BC76F23D0, 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 0x0000026BC76F6770, 16 bytes long.
 Data: < xo&#199;k           > 18 78 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026BC76F6FE0, 16 bytes long.
 Data: <&#240;wo&#199;k           > F0 77 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026BC76F6F90, 16 bytes long.
 Data: <&#200;wo&#199;k           > C8 77 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026BC76F7670, 16 bytes long.
 Data: <&#160;wo&#199;k           > A0 77 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026BC76F7210, 16 bytes long.
 Data: <xwo&#199;k           > 78 77 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026BC76F6D10, 16 bytes long.
 Data: <Pwo&#199;k           > 50 77 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026BC76F6BD0, 16 bytes long.
 Data: <&#224;co&#199;k           > E0 63 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026BC76F63E0, 40 bytes long.
 Data: <&#208;ko&#199;k   &#224;&#227;0&#201;k   > D0 6B 6F C7 6B 02 00 00 E0 E3 30 C9 6B 02 00 00 
{262} normal block at 0x0000026BC76F70D0, 16 bytes long.
 Data: <0wo&#199;k           > 30 77 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026BC76F69A0, 16 bytes long.
 Data: < wo&#199;k           > 08 77 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026BC76F2970, 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 0x0000026BC76F6E50, 16 bytes long.
 Data: <&#224;vo&#199;k           > E0 76 6F C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026BC76F76E0, 992 bytes long.
 Data: <Pno&#199;k   p)o&#199;k   > 50 6E 6F C7 6B 02 00 00 70 29 6F C7 6B 02 00 00 
{94} normal block at 0x0000026BC76F1EF0, 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 0x0000026BC76EEF10, 16 bytes long.
 Data: <&#176;&#212;m&#199;k           > B0 D4 6D C7 6B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026BC76DD4B0, 40 bytes long.
 Data: < &#239;n&#199;k   &#240; o&#199;k   > 10 EF 6E C7 6B 02 00 00 F0 1E 6F C7 6B 02 00 00 
{71} normal block at 0x0000026BC76EE920, 16 bytes long.
 Data: < &#234;n&#168;&#246;           > 80 EA 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026BC76EE100, 16 bytes long.
 Data: <@&#233;n&#168;&#246;           > 40 E9 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026BC76EE510, 16 bytes long.
 Data: <&#248;Wk&#168;&#246;           > F8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026BC76EE7E0, 16 bytes long.
 Data: <&#216;Wk&#168;&#246;           > D8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026BC76EEA10, 16 bytes long.
 Data: <P k&#168;&#246;           > 50 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026BC76EE4C0, 16 bytes long.
 Data: <0 k&#168;&#246;           > 30 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026BC76EE1F0, 16 bytes long.
 Data: <&#224; k&#168;&#246;           > E0 02 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026BC76EED80, 16 bytes long.
 Data: <  k&#168;&#246;           > 10 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026BC76EE1A0, 16 bytes long.
 Data: <p k&#168;&#246;           > 70 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026BC76EEAB0, 16 bytes long.
 Data: < &#192;i&#168;&#246;           > 18 C0 69 A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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