Task 38613749

Name p38_A27_A06_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND7703_2
Workunit 31564912
Created 17 Apr 2026, 1:07:39 UTC
Sent 17 Apr 2026, 1:07:41 UTC
Report deadline 22 Apr 2026, 1:07:41 UTC
Received 17 Apr 2026, 19:30:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 6 hours 30 min 53 sec
CPU time 5 hours 55 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.81 MB
Peak swap size 8.41 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:00:10 (10304): wrapper (7.9.26016): starting
15:00:10 (10304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
15:00:11 (10304): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:00:11 (10304): 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\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:\ProgramData\BOINC\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
21:30:02 (10304): C:/Windows/system32/cmd.exe exited; CPU time 21312.625000
21:30:02 (10304): 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: 387463449 bytes.
Dumping objects ->
{3835342} normal block at 0x0000021722D98940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x0000021722D98BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000021722D98B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x0000021722D98F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000021720FB4EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x0000021722DABC00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000021722DBD340, 100 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) : {3835253} normal block at 0x0000021720FADA80, 8 bytes long.
 Data: <  &#248;     > 00 00 F8 20 17 02 00 00 
{3834590} normal block at 0x0000021722DBDA20, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000021720FAD5D0, 8 bytes long.
 Data: <P&#215;&#249;     > 50 D7 F9 20 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021720FA0A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021720FA2020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000021720FB63D0, 16 bytes long.
 Data: <&#184;g&#251;             > B8 67 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021720FB5610, 16 bytes long.
 Data: < g&#251;             > 90 67 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021720FB0F40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000021720FB6010, 16 bytes long.
 Data: <hg&#251;             > 68 67 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021720FB5C50, 16 bytes long.
 Data: <@g&#251;             > 40 67 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021720FB5FC0, 16 bytes long.
 Data: < g&#251;             > 18 67 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021720FB6060, 16 bytes long.
 Data: <&#240;f&#251;             > F0 66 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021720FB49A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000021720FB5570, 16 bytes long.
 Data: <  &#250;             > 88 07 FA 20 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021720FB1660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000021720FB58E0, 16 bytes long.
 Data: <` &#250;             > 60 07 FA 20 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021720FB5520, 16 bytes long.
 Data: <8 &#250;             > 38 07 FA 20 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021720FB5F70, 16 bytes long.
 Data: <  &#250;             > 10 07 FA 20 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021720FB5A70, 16 bytes long.
 Data: <&#232; &#250;             > E8 06 FA 20 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021720FB5A20, 16 bytes long.
 Data: <&#192; &#250;             > C0 06 FA 20 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021720FB6330, 16 bytes long.
 Data: <  &#250;             > 98 06 FA 20 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021720FB0D00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000021720FB5F20, 16 bytes long.
 Data: <p &#250;             > 70 06 FA 20 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021720FA0670, 320 bytes long.
 Data: < _&#251;       &#251;     > 20 5F FB 20 17 02 00 00 00 0D FB 20 17 02 00 00 
{272} normal block at 0x0000021720FB5E30, 16 bytes long.
 Data: <&#208;f&#251;             > D0 66 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021720FB57A0, 16 bytes long.
 Data: <&#168;f&#251;             > A8 66 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021720FB0B80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000021720FB5B60, 16 bytes long.
 Data: < f&#251;             > 80 66 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021720FB18A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000021720FB5E80, 16 bytes long.
 Data: <&#200;e&#251;             > C8 65 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021720FB5AC0, 16 bytes long.
 Data: <&#160;e&#251;             > A0 65 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021720FB61A0, 16 bytes long.
 Data: <xe&#251;             > 78 65 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021720FB62E0, 16 bytes long.
 Data: <Pe&#251;             > 50 65 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021720FB5750, 16 bytes long.
 Data: <(e&#251;             > 28 65 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021720FB6290, 16 bytes long.
 Data: < e&#251;             > 00 65 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021720FB6100, 16 bytes long.
 Data: <&#208;K&#251;             > D0 4B FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021720FB4BD0, 40 bytes long.
 Data: < a&#251;      &#188;&#218;"    > 00 61 FB 20 17 02 00 00 00 BC DA 22 17 02 00 00 
{258} normal block at 0x0000021720FB6380, 16 bytes long.
 Data: <&#224;d&#251;             > E0 64 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021720FB5D40, 16 bytes long.
 Data: <&#184;d&#251;             > B8 64 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021720FB1120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000021720FB6240, 16 bytes long.
 Data: < d&#251;             > 90 64 FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021720FB6490, 992 bytes long.
 Data: <@b&#251;       &#251;     > 40 62 FB 20 17 02 00 00 20 11 FB 20 17 02 00 00 
{90} normal block at 0x0000021720FB1000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000021720FAD800, 16 bytes long.
 Data: < M&#251;             > 90 4D FB 20 17 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000021720FB4D90, 40 bytes long.
 Data: < &#216;&#250;       &#251;     > 00 D8 FA 20 17 02 00 00 00 10 FB 20 17 02 00 00 
{67} normal block at 0x0000021720FADBC0, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021720FAD080, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021720FAD6C0, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021720FADAD0, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021720FAD620, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021720FAD210, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021720FAD3A0, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021720FADA30, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021720FAD7B0, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021720FAD440, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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