Task 38613372

Name p38_A04_A14_r0_3-QUICO_ATM_OpenFF_p38-4-6-RND6408_0
Workunit 31565866
Created 16 Apr 2026, 19:14:42 UTC
Sent 16 Apr 2026, 19:14:46 UTC
Report deadline 21 Apr 2026, 19:14:46 UTC
Received 17 Apr 2026, 7:41:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 5 hours 46 min 30 sec
CPU time 5 hours 36 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.93 MB
Peak swap size 12.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:44:45 (7856): wrapper (7.9.26016): starting
20:44:45 (7856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
20:44:46 (7856): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:44:46 (7856): 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
02:30:29 (7856): C:/Windows/system32/cmd.exe exited; CPU time 20164.765625
02:30:29 (7856): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 251752039 bytes.
Dumping objects ->
{3835564} normal block at 0x000001E45DEB39C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001E45DEB36B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001E45DEB3480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000001E45DEB3560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001E45DEB34F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000001E45FC18D30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001E45DE9B890, 235 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) : {3835475} normal block at 0x000001E45DEACD00, 8 bytes long.
 Data: <  &#230;]&#228;   > 00 00 E6 5D E4 01 00 00 
{3834699} normal block at 0x000001E45DE9B9C0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001E45DEACC10, 8 bytes long.
 Data: <P&#212;&#233;]&#228;   > 50 D4 E9 5D E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E45DEA0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E45DEA22D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001E45DEB45D0, 16 bytes long.
 Data: < W&#235;]&#228;           > 18 57 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E45DEB4260, 16 bytes long.
 Data: <&#240;V&#235;]&#228;           > F0 56 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E45DEB02D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001E45DEB4D50, 16 bytes long.
 Data: <&#200;V&#235;]&#228;           > C8 56 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E45DEB4170, 16 bytes long.
 Data: <&#160;V&#235;]&#228;           > A0 56 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E45DEB4990, 16 bytes long.
 Data: <xV&#235;]&#228;           > 78 56 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E45DEB4D00, 16 bytes long.
 Data: <PV&#235;]&#228;           > 50 56 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E45DE9EB50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001E45DEB43F0, 16 bytes long.
 Data: < &#252;&#234;]&#228;           > 98 FC EA 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E45DEB0C30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001E45DEB4AD0, 16 bytes long.
 Data: <p&#252;&#234;]&#228;           > 70 FC EA 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E45DEB4210, 16 bytes long.
 Data: <H&#252;&#234;]&#228;           > 48 FC EA 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E45DEB40D0, 16 bytes long.
 Data: < &#252;&#234;]&#228;           > 20 FC EA 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E45DEB4800, 16 bytes long.
 Data: <&#248;&#251;&#234;]&#228;           > F8 FB EA 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E45DEB4B20, 16 bytes long.
 Data: <&#208;&#251;&#234;]&#228;           > D0 FB EA 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E45DEB4EE0, 16 bytes long.
 Data: <&#168;&#251;&#234;]&#228;           > A8 FB EA 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E45DEB0C90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001E45DEB4850, 16 bytes long.
 Data: < &#251;&#234;]&#228;           > 80 FB EA 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E45DEAFB80, 320 bytes long.
 Data: <PH&#235;]&#228;     &#235;]&#228;   > 50 48 EB 5D E4 01 00 00 90 0C EB 5D E4 01 00 00 
{271} normal block at 0x000001E45DEB4030, 16 bytes long.
 Data: <0V&#235;]&#228;           > 30 56 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E45DEB4120, 16 bytes long.
 Data: < V&#235;]&#228;           > 08 56 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E45DEB07B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001E45DEB4B70, 16 bytes long.
 Data: <&#224;U&#235;]&#228;           > E0 55 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E45DEB0ED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001E45DEB4DA0, 16 bytes long.
 Data: <(U&#235;]&#228;           > 28 55 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E45DEB4710, 16 bytes long.
 Data: < U&#235;]&#228;           > 00 55 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E45DEB46C0, 16 bytes long.
 Data: <&#216;T&#235;]&#228;           > D8 54 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E45DEB44E0, 16 bytes long.
 Data: <&#176;T&#235;]&#228;           > B0 54 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E45DEB4580, 16 bytes long.
 Data: < T&#235;]&#228;           > 88 54 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E45DEB41C0, 16 bytes long.
 Data: <`T&#235;]&#228;           > 60 54 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E45DEB4080, 16 bytes long.
 Data: <&#192;&#235;&#233;]&#228;           > C0 EB E9 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E45DE9EBC0, 40 bytes long.
 Data: < @&#235;]&#228;   0 &#193;_&#228;   > 80 40 EB 5D E4 01 00 00 30 8D C1 5F E4 01 00 00 
{257} normal block at 0x000001E45DEB4C60, 16 bytes long.
 Data: <@T&#235;]&#228;           > 40 54 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E45DEB4C10, 16 bytes long.
 Data: < T&#235;]&#228;           > 18 54 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E45DEB01B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001E45DEB4670, 16 bytes long.
 Data: <&#240;S&#235;]&#228;           > F0 53 EB 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E45DEB53F0, 992 bytes long.
 Data: <pF&#235;]&#228;   &#176; &#235;]&#228;   > 70 46 EB 5D E4 01 00 00 B0 01 EB 5D E4 01 00 00 
{89} normal block at 0x000001E45DEB06F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001E45DEAD0C0, 16 bytes long.
 Data: <P&#195;&#233;]&#228;           > 50 C3 E9 5D E4 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E45DE9C350, 40 bytes long.
 Data: <&#192;&#208;&#234;]&#228;   &#240; &#235;]&#228;   > C0 D0 EA 5D E4 01 00 00 F0 06 EB 5D E4 01 00 00 
{66} normal block at 0x000001E45DEAD6B0, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E45DEACCB0, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E45DEAC990, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E45DEAD3E0, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E45DEAD660, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E45DEAD700, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E45DEACA30, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E45DEACDF0, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E45DEAD390, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E45DEACFD0, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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