Task 38612864

Name p38_A27_A18_r0_5-QUICO_ATM_OpenFF_p38-4-6-RND9863_0
Workunit 31565423
Created 16 Apr 2026, 12:47:31 UTC
Sent 16 Apr 2026, 12:47:40 UTC
Report deadline 21 Apr 2026, 12:47:40 UTC
Received 17 Apr 2026, 5:23:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 4 hours 28 min 25 sec
CPU time 4 hours 10 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.06 MB
Peak swap size 13.09 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:46:09 (35452): wrapper (7.9.26016): starting
02:46:09 (35452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
02:46:11 (35452): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:46:11 (35452): 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\004\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\004\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
07:22:22 (35452): C:/Windows/system32/cmd.exe exited; CPU time 15028.765625
07:22:22 (35452): 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: 527341627 bytes.
Dumping objects ->
{3835553} normal block at 0x0000025B889106E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835542} normal block at 0x0000025B8A6F60B0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000025B8A6F5690, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835520} normal block at 0x0000025B8A6F6590, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835509} normal block at 0x0000025B8A6F5870, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835478} normal block at 0x0000025B88910440, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835467} normal block at 0x0000025B8896E030, 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) : {3835464} normal block at 0x0000025B8890D4B0, 8 bytes long.
 Data: <  &#210; [   > 00 00 D2 88 5B 02 00 00 
{3834689} normal block at 0x0000025B8896DC20, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000025B8890D870, 8 bytes long.
 Data: <P&#228;[&#138;[   > 50 E4 5B 8A 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025B88900870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025B88901D00, 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 0x0000025B88915750, 16 bytes long.
 Data: <&#184;g&#145; [           > B8 67 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025B889163D0, 16 bytes long.
 Data: < g&#145; [           > 90 67 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025B88911950, 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 0x0000025B88916100, 16 bytes long.
 Data: <hg&#145; [           > 68 67 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025B88915ED0, 16 bytes long.
 Data: <@g&#145; [           > 40 67 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025B889157F0, 16 bytes long.
 Data: < g&#145; [           > 18 67 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025B88915AC0, 16 bytes long.
 Data: <&#240;f&#145; [           > F0 66 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025B88910600, 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 0x0000025B88916290, 16 bytes long.
 Data: < &#238;  [           > 18 EE 8F 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025B889119B0, 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 0x0000025B88915CA0, 16 bytes long.
 Data: <&#240;&#237;  [           > F0 ED 8F 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025B88915660, 16 bytes long.
 Data: <&#200;&#237;  [           > C8 ED 8F 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025B88915700, 16 bytes long.
 Data: <&#160;&#237;  [           > A0 ED 8F 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025B88915980, 16 bytes long.
 Data: <x&#237;  [           > 78 ED 8F 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025B88915930, 16 bytes long.
 Data: <P&#237;  [           > 50 ED 8F 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025B88915DE0, 16 bytes long.
 Data: <(&#237;  [           > 28 ED 8F 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025B889113B0, 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 0x0000025B889157A0, 16 bytes long.
 Data: < &#237;  [           > 00 ED 8F 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025B888FED00, 320 bytes long.
 Data: <&#160;W&#145; [   &#176; &#145; [   > A0 57 91 88 5B 02 00 00 B0 13 91 88 5B 02 00 00 
{276} normal block at 0x0000025B88915C50, 16 bytes long.
 Data: <&#208;f&#145; [           > D0 66 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025B889161A0, 16 bytes long.
 Data: <&#168;f&#145; [           > A8 66 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025B88910CF0, 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 0x0000025B88915CF0, 16 bytes long.
 Data: < f&#145; [           > 80 66 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025B88910D50, 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 0x0000025B889158E0, 16 bytes long.
 Data: <&#200;e&#145; [           > C8 65 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025B88915610, 16 bytes long.
 Data: <&#160;e&#145; [           > A0 65 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025B88916240, 16 bytes long.
 Data: <xe&#145; [           > 78 65 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025B88915D90, 16 bytes long.
 Data: <Pe&#145; [           > 50 65 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025B88915E80, 16 bytes long.
 Data: <(e&#145; [           > 28 65 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025B88915C00, 16 bytes long.
 Data: < e&#145; [           > 00 65 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025B88915BB0, 16 bytes long.
 Data: <0 &#145; [           > 30 08 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025B88910830, 40 bytes long.
 Data: <&#176;[&#145; [   @ &#145; [   > B0 5B 91 88 5B 02 00 00 40 04 91 88 5B 02 00 00 
{262} normal block at 0x0000025B88916150, 16 bytes long.
 Data: <&#224;d&#145; [           > E0 64 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025B889156B0, 16 bytes long.
 Data: <&#184;d&#145; [           > B8 64 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025B88910E70, 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 0x0000025B88916060, 16 bytes long.
 Data: < d&#145; [           > 90 64 91 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025B88916490, 992 bytes long.
 Data: <``&#145; [   p &#145; [   > 60 60 91 88 5B 02 00 00 70 0E 91 88 5B 02 00 00 
{94} normal block at 0x0000025B88911590, 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 0x0000025B8890E040, 16 bytes long.
 Data: <p&#193;  [           > 70 C1 8F 88 5B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025B888FC170, 40 bytes long.
 Data: <@&#224;  [     &#145; [   > 40 E0 90 88 5B 02 00 00 90 15 91 88 5B 02 00 00 
{71} normal block at 0x0000025B8890DAA0, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025B8890DA50, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025B8890E090, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025B8890DF00, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025B8890D280, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025B8890DFF0, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025B8890D550, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025B8890DD70, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025B8890D960, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025B8890D910, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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