Task 38608370

Name p38_A22_A17_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND0397_4
Workunit 31561544
Created 14 Apr 2026, 15:47:50 UTC
Sent 14 Apr 2026, 15:47:57 UTC
Report deadline 19 Apr 2026, 15:47:57 UTC
Received 15 Apr 2026, 17:36:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 5 hours 3 min 6 sec
CPU time 5 hours 2 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.59 MB
Peak swap size 13.06 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:56:50 (13268): wrapper (7.9.26016): starting
13:56:50 (13268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
run.bat
run.sh
13:56:51 (13268): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:51 (13268): 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:\Boinc\005\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:\Boinc\005\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
18:59:31 (13268): C:/Windows/system32/cmd.exe exited; CPU time 18167.968750
18:59:31 (13268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 573411681 bytes.
Dumping objects ->
{3835538} normal block at 0x0000023CB5AC4660, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000023CB77E3410, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000023CB77E4910, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x0000023CB77E40D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000023CB77E3950, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000023CB5AC4350, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x0000023CB5B0FCC0, 140 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) : {3835449} normal block at 0x0000023CB5ABD540, 8 bytes long.
 Data: <  &#235;&#181;<   > 00 00 EB B5 3C 02 00 00 
{3834673} normal block at 0x0000023CB5B112B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000023CB5ABCE10, 8 bytes long.
 Data: <  ~&#183;<   > 80 90 7E B7 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000023CB5AB1AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023CB5AAEB20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000023CB5AC4E80, 16 bytes long.
 Data: <ha&#172;&#181;<           > 68 61 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023CB5AC56F0, 16 bytes long.
 Data: <@a&#172;&#181;<           > 40 61 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023CB5AC1170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000023CB5AC5420, 16 bytes long.
 Data: < a&#172;&#181;<           > 18 61 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023CB5AC5D80, 16 bytes long.
 Data: <&#240;`&#172;&#181;<           > F0 60 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023CB5AC5D30, 16 bytes long.
 Data: <&#200;`&#172;&#181;<           > C8 60 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023CB5AC4F70, 16 bytes long.
 Data: <&#160;`&#172;&#181;<           > A0 60 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023CB5AC4740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000023CB5AC5560, 16 bytes long.
 Data: <H &#171;&#181;<           > 48 13 AB B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023CB5AC0930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000023CB5AC5380, 16 bytes long.
 Data: <  &#171;&#181;<           > 20 13 AB B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023CB5AC50B0, 16 bytes long.
 Data: <&#248; &#171;&#181;<           > F8 12 AB B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023CB5AC5240, 16 bytes long.
 Data: <&#208; &#171;&#181;<           > D0 12 AB B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023CB5AC5650, 16 bytes long.
 Data: <&#168; &#171;&#181;<           > A8 12 AB B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023CB5AC5CE0, 16 bytes long.
 Data: <  &#171;&#181;<           > 80 12 AB B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023CB5AC5880, 16 bytes long.
 Data: <X &#171;&#181;<           > 58 12 AB B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023CB5AC1050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000023CB5AC5C90, 16 bytes long.
 Data: <0 &#171;&#181;<           > 30 12 AB B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023CB5AB1230, 320 bytes long.
 Data: < \&#172;&#181;<   P &#172;&#181;<   > 90 5C AC B5 3C 02 00 00 50 10 AC B5 3C 02 00 00 
{268} normal block at 0x0000023CB5AC56A0, 16 bytes long.
 Data: < `&#172;&#181;<           > 80 60 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023CB5AC5C40, 16 bytes long.
 Data: <X`&#172;&#181;<           > 58 60 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023CB5AC0FF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000023CB5AC5290, 16 bytes long.
 Data: <0`&#172;&#181;<           > 30 60 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023CB5AC05D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000023CB5AC5BF0, 16 bytes long.
 Data: <x_&#172;&#181;<           > 78 5F AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023CB5AC5510, 16 bytes long.
 Data: <P_&#172;&#181;<           > 50 5F AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023CB5AC4ED0, 16 bytes long.
 Data: <(_&#172;&#181;<           > 28 5F AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023CB5AC5AB0, 16 bytes long.
 Data: < _&#172;&#181;<           > 00 5F AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023CB5AC5A60, 16 bytes long.
 Data: <&#216;^&#172;&#181;<           > D8 5E AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023CB5AC5060, 16 bytes long.
 Data: <&#176;^&#172;&#181;<           > B0 5E AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023CB5AC53D0, 16 bytes long.
 Data: < H&#172;&#181;<           > 90 48 AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023CB5AC4890, 40 bytes long.
 Data: <&#208;S&#172;&#181;<   PC&#172;&#181;<   > D0 53 AC B5 3C 02 00 00 50 43 AC B5 3C 02 00 00 
{254} normal block at 0x0000023CB5AC54C0, 16 bytes long.
 Data: < ^&#172;&#181;<           > 90 5E AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023CB5AC5A10, 16 bytes long.
 Data: <h^&#172;&#181;<           > 68 5E AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023CB5AC0F90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000023CB5AC5BA0, 16 bytes long.
 Data: <@^&#172;&#181;<           > 40 5E AC B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000023CB5AC5E40, 992 bytes long.
 Data: <&#160;[&#172;&#181;<     &#172;&#181;<   > A0 5B AC B5 3C 02 00 00 90 0F AC B5 3C 02 00 00 
{86} normal block at 0x0000023CB5AC0990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000023CB5ABCDC0, 16 bytes long.
 Data: <@&#252;&#170;&#181;<           > 40 FC AA B5 3C 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000023CB5AAFC40, 40 bytes long.
 Data: <&#192;&#205;&#171;&#181;<    	&#172;&#181;<   > C0 CD AB B5 3C 02 00 00 90 09 AC B5 3C 02 00 00 
{63} normal block at 0x0000023CB5ABDA90, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023CB5ABDA40, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023CB5ABCFF0, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023CB5ABD310, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023CB5ABCD20, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023CB5ABCCD0, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023CB5ABCB90, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023CB5ABD4F0, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023CB5ABD680, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000023CB5ABCC80, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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