Task 38608786

Name p38_A32_A07_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND3937_0
Workunit 31561997
Created 14 Apr 2026, 18:32:49 UTC
Sent 14 Apr 2026, 18:33:00 UTC
Report deadline 19 Apr 2026, 18:33:00 UTC
Received 14 Apr 2026, 21:03:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649326
Run time 2 hours 28 min 4 sec
CPU time 2 hours 13 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,986.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.33 MB
Peak swap size 4.22 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:36:07 (8304): wrapper (7.9.26016): starting
19:36:07 (8304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
19:36:08 (8304): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:36:08 (8304): 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
22:02:39 (8304): C:/Windows/system32/cmd.exe exited; CPU time 8004.343750
22:02:39 (8304): 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: 172512125 bytes.
Dumping objects ->
{3835526} normal block at 0x0000019F70FFA080, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x0000019F70FF9BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x0000019F70FF98A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x0000019F70FFA160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000019F70FF9D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x0000019F72BBAF30, 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) : {3835438} normal block at 0x0000019F70FCD9D0, 8 bytes long.
 Data: <  &#250;p&#159;   > 00 00 FA 70 9F 01 00 00 
{3833963} normal block at 0x0000019F70FCE150, 8 bytes long.
 Data: <pE&#196;r&#159;   > 70 45 C4 72 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019F70FC0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019F70FC1E50, 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 0x0000019F70FD6750, 16 bytes long.
 Data: <(q&#253;p&#159;           > 28 71 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019F70FD6D40, 16 bytes long.
 Data: < q&#253;p&#159;           > 00 71 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019F70FD0350, 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 0x0000019F70FD6CF0, 16 bytes long.
 Data: <&#216;p&#253;p&#159;           > D8 70 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019F70FD66B0, 16 bytes long.
 Data: <&#176;p&#253;p&#159;           > B0 70 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F70FD6BB0, 16 bytes long.
 Data: < p&#253;p&#159;           > 88 70 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019F70FD6020, 16 bytes long.
 Data: <`p&#253;p&#159;           > 60 70 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019F70FD1C90, 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 0x0000019F70FD62F0, 16 bytes long.
 Data: < &#241;&#251;p&#159;           > 18 F1 FB 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019F70FD06B0, 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 0x0000019F70FD6B60, 16 bytes long.
 Data: <&#240;&#240;&#251;p&#159;           > F0 F0 FB 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019F70FD67F0, 16 bytes long.
 Data: <&#200;&#240;&#251;p&#159;           > C8 F0 FB 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019F70FD6C50, 16 bytes long.
 Data: <&#160;&#240;&#251;p&#159;           > A0 F0 FB 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019F70FD67A0, 16 bytes long.
 Data: <x&#240;&#251;p&#159;           > 78 F0 FB 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019F70FD6B10, 16 bytes long.
 Data: <P&#240;&#251;p&#159;           > 50 F0 FB 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019F70FD6A70, 16 bytes long.
 Data: <(&#240;&#251;p&#159;           > 28 F0 FB 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F70FD0650, 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 0x0000019F70FD6A20, 16 bytes long.
 Data: < &#240;&#251;p&#159;           > 00 F0 FB 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019F70FBF000, 320 bytes long.
 Data: < j&#253;p&#159;   P &#253;p&#159;   > 20 6A FD 70 9F 01 00 00 50 06 FD 70 9F 01 00 00 
{277} normal block at 0x0000019F70FD5FD0, 16 bytes long.
 Data: <@p&#253;p&#159;           > 40 70 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019F70FD68E0, 16 bytes long.
 Data: < p&#253;p&#159;           > 18 70 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019F70FCFB10, 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 0x0000019F70FD6930, 16 bytes long.
 Data: <&#240;o&#253;p&#159;           > F0 6F FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019F70FD02F0, 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 0x0000019F70FD65C0, 16 bytes long.
 Data: <8o&#253;p&#159;           > 38 6F FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019F70FD5E90, 16 bytes long.
 Data: < o&#253;p&#159;           > 10 6F FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019F70FD6C00, 16 bytes long.
 Data: <&#232;n&#253;p&#159;           > E8 6E FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019F70FD6570, 16 bytes long.
 Data: <&#192;n&#253;p&#159;           > C0 6E FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019F70FD6890, 16 bytes long.
 Data: < n&#253;p&#159;           > 98 6E FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F70FD69D0, 16 bytes long.
 Data: <pn&#253;p&#159;           > 70 6E FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019F70FD63E0, 16 bytes long.
 Data: <&#240; &#253;p&#159;           > F0 19 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019F70FD19F0, 40 bytes long.
 Data: <&#224;c&#253;p&#159;   0&#175;&#187;r&#159;   > E0 63 FD 70 9F 01 00 00 30 AF BB 72 9F 01 00 00 
{263} normal block at 0x0000019F70FD6CA0, 16 bytes long.
 Data: <Pn&#253;p&#159;           > 50 6E FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019F70FD6980, 16 bytes long.
 Data: <(n&#253;p&#159;           > 28 6E FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F70FCF930, 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 0x0000019F70FD5F80, 16 bytes long.
 Data: < n&#253;p&#159;           > 00 6E FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019F70FD6E00, 992 bytes long.
 Data: < _&#253;p&#159;   0&#249;&#252;p&#159;   > 80 5F FD 70 9F 01 00 00 30 F9 FC 70 9F 01 00 00 
{95} normal block at 0x0000019F70FD04D0, 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 0x0000019F70FCE060, 16 bytes long.
 Data: <&#192; &#253;p&#159;           > C0 17 FD 70 9F 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019F70FD17C0, 40 bytes long.
 Data: <`&#224;&#252;p&#159;   &#208; &#253;p&#159;   > 60 E0 FC 70 9F 01 00 00 D0 04 FD 70 9F 01 00 00 
{72} normal block at 0x0000019F70FCDE30, 16 bytes long.
 Data: < &#234;A &#246;           > 80 EA 41 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019F70FCE1A0, 16 bytes long.
 Data: <@&#233;A &#246;           > 40 E9 41 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019F70FCD7F0, 16 bytes long.
 Data: <&#248;W> &#246;           > F8 57 3E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019F70FCDED0, 16 bytes long.
 Data: <&#216;W> &#246;           > D8 57 3E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019F70FCD890, 16 bytes long.
 Data: <P > &#246;           > 50 04 3E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019F70FCE470, 16 bytes long.
 Data: <0 > &#246;           > 30 04 3E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019F70FCD980, 16 bytes long.
 Data: <&#224; > &#246;           > E0 02 3E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019F70FCD660, 16 bytes long.
 Data: <  > &#246;           > 10 04 3E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019F70FCDCA0, 16 bytes long.
 Data: <p > &#246;           > 70 04 3E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F70FCD5C0, 16 bytes long.
 Data: < &#192;< &#246;           > 18 C0 3C 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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