Task 38621361

Name p38_2_A13_A31_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND3400_0
Workunit 31572242
Created 20 Apr 2026, 9:06:49 UTC
Sent 20 Apr 2026, 9:07:00 UTC
Report deadline 25 Apr 2026, 9:07:00 UTC
Received 20 Apr 2026, 15:55:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 6 hours 30 min 11 sec
CPU time 6 hours 11 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.23 MB
Peak swap size 8.44 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:25:43 (22224): wrapper (7.9.26016): starting
03:25:43 (22224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
03:25:44 (22224): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:25:44 (22224): 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
09:54:01 (22224): C:/Windows/system32/cmd.exe exited; CPU time 22281.953125
09:54:01 (22224): 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: 496471085 bytes.
Dumping objects ->
{3835481} normal block at 0x000001C4B8E6E9A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001C4B8E6F500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000001C4B8E6F3B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x000001C4B8E6EB60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000001C4B8E6E930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000001C4B8E9C3F0, 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) : {3835393} normal block at 0x000001C4B714D630, 8 bytes long.
 Data: <  U&#183;&#196;   > 00 00 55 B7 C4 01 00 00 
{3833959} normal block at 0x000001C4B714DB30, 8 bytes long.
 Data: <&#208;&#218; &#183;&#196;   > D0 DA 13 B7 C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C4B7140F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C4B7142080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001C4B7155B60, 16 bytes long.
 Data: <&#184;g &#183;&#196;           > B8 67 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C4B7155B10, 16 bytes long.
 Data: < g &#183;&#196;           > 90 67 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C4B71517E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001C4B7155F20, 16 bytes long.
 Data: <hg &#183;&#196;           > 68 67 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4B7155ED0, 16 bytes long.
 Data: <@g &#183;&#196;           > 40 67 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C4B7155D90, 16 bytes long.
 Data: < g &#183;&#196;           > 18 67 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C4B7155AC0, 16 bytes long.
 Data: <&#240;f &#183;&#196;           > F0 66 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C4B7150890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001C4B7156290, 16 bytes long.
 Data: <x&#253; &#183;&#196;           > 78 FD 13 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C4B7151420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001C4B7155E30, 16 bytes long.
 Data: <P&#253; &#183;&#196;           > 50 FD 13 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C4B7155700, 16 bytes long.
 Data: <(&#253; &#183;&#196;           > 28 FD 13 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C4B7155980, 16 bytes long.
 Data: < &#253; &#183;&#196;           > 00 FD 13 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C4B7155660, 16 bytes long.
 Data: <&#216;&#252; &#183;&#196;           > D8 FC 13 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C4B7155930, 16 bytes long.
 Data: <&#176;&#252; &#183;&#196;           > B0 FC 13 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C4B7155520, 16 bytes long.
 Data: < &#252; &#183;&#196;           > 88 FC 13 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C4B71511E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001C4B7155BB0, 16 bytes long.
 Data: <`&#252; &#183;&#196;           > 60 FC 13 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C4B713FC60, 320 bytes long.
 Data: <&#176;[ &#183;&#196;   &#224;  &#183;&#196;   > B0 5B 15 B7 C4 01 00 00 E0 11 15 B7 C4 01 00 00 
{275} normal block at 0x000001C4B71554D0, 16 bytes long.
 Data: <&#208;f &#183;&#196;           > D0 66 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C4B71563D0, 16 bytes long.
 Data: <&#168;f &#183;&#196;           > A8 66 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C4B7150BE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001C4B71556B0, 16 bytes long.
 Data: < f &#183;&#196;           > 80 66 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C4B7151240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001C4B7155570, 16 bytes long.
 Data: <&#200;e &#183;&#196;           > C8 65 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C4B71558E0, 16 bytes long.
 Data: <&#160;e &#183;&#196;           > A0 65 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C4B7155D40, 16 bytes long.
 Data: <xe &#183;&#196;           > 78 65 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C4B7155750, 16 bytes long.
 Data: <Pe &#183;&#196;           > 50 65 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C4B7156420, 16 bytes long.
 Data: <(e &#183;&#196;           > 28 65 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C4B7155890, 16 bytes long.
 Data: < e &#183;&#196;           > 00 65 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C4B7155A70, 16 bytes long.
 Data: <P  &#183;&#196;           > 50 0A 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C4B7150A50, 40 bytes long.
 Data: <pZ &#183;&#196;   &#240;&#195;&#233;&#184;&#196;   > 70 5A 15 B7 C4 01 00 00 F0 C3 E9 B8 C4 01 00 00 
{261} normal block at 0x000001C4B7155840, 16 bytes long.
 Data: <&#224;d &#183;&#196;           > E0 64 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C4B71557F0, 16 bytes long.
 Data: <&#184;d &#183;&#196;           > B8 64 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C4B7151900, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001C4B71559D0, 16 bytes long.
 Data: < d &#183;&#196;           > 90 64 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C4B7156490, 992 bytes long.
 Data: <&#208;Y &#183;&#196;      &#183;&#196;   > D0 59 15 B7 C4 01 00 00 00 19 15 B7 C4 01 00 00 
{93} normal block at 0x000001C4B71518A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001C4B714DCC0, 16 bytes long.
 Data: < 	 &#183;&#196;           > 00 09 15 B7 C4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C4B7150900, 40 bytes long.
 Data: <&#192;&#220; &#183;&#196;   &#160;  &#183;&#196;   > C0 DC 14 B7 C4 01 00 00 A0 18 15 B7 C4 01 00 00 
{70} normal block at 0x000001C4B714DAE0, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C4B714D4A0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C4B714DF40, 16 bytes long.
 Data: <&#248;W 8&#246;           > F8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C4B714DC20, 16 bytes long.
 Data: <&#216;W 8&#246;           > D8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C4B714D450, 16 bytes long.
 Data: <P  8&#246;           > 50 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C4B714DA90, 16 bytes long.
 Data: <0  8&#246;           > 30 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4B714D590, 16 bytes long.
 Data: <&#224;  8&#246;           > E0 02 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C4B714DDB0, 16 bytes long.
 Data: <   8&#246;           > 10 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C4B714DEF0, 16 bytes long.
 Data: <p  8&#246;           > 70 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C4B714D9F0, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 03 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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