Task 38613675

Name p38_A27_A15_r0_1-QUICO_ATM_OpenFF_p38-3-6-RND4755_0
Workunit 31566118
Created 16 Apr 2026, 23:54:39 UTC
Sent 16 Apr 2026, 23:54:42 UTC
Report deadline 21 Apr 2026, 23:54:42 UTC
Received 18 Apr 2026, 1:20:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 5 hours 18 min 21 sec
CPU time 5 hours 18 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.38 MB
Peak swap size 9.90 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:40:56 (21308): wrapper (7.9.26016): starting
21:40:56 (21308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A15_0.pdb
QB_A27_A15_0.xml
QB_A27_A15.inpcrd
QB_A27_A15_input.yaml
QB_A27_A15.pdb
QB_A27_A15.prmtop
QB_A27_A15_sys.xml
run.bat
run.sh
21:40:58 (21308): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:40:58 (21308): 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
03:19:21 (21308): C:/Windows/system32/cmd.exe exited; CPU time 19101.484375
03:19:21 (21308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 253753865 bytes.
Dumping objects ->
{3835250} normal block at 0x0000018B49AD2FA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000018B47E85F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000018B47E85F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000018B47E85CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000018B47E85D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000018B49BCB100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x0000018B47E6BA50, 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) : {3835161} normal block at 0x0000018B47E7E830, 8 bytes long.
 Data: <  &#226;G&#139;   > 00 00 E2 47 8B 01 00 00 
{3834559} normal block at 0x0000018B47E6BB80, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000018B47E7E790, 8 bytes long.
 Data: <&#240;&#224;&#245;G&#139;   > F0 E0 F5 47 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018B47E874D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018B47E72A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000018B47E86BE0, 16 bytes long.
 Data: < s&#232;G&#139;           > 88 73 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018B47E86CD0, 16 bytes long.
 Data: <`s&#232;G&#139;           > 60 73 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018B47E81B90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000018B47E86B90, 16 bytes long.
 Data: <8s&#232;G&#139;           > 38 73 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018B47E86B40, 16 bytes long.
 Data: < s&#232;G&#139;           > 10 73 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018B47E86AF0, 16 bytes long.
 Data: <&#232;r&#232;G&#139;           > E8 72 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018B47E86A50, 16 bytes long.
 Data: <&#192;r&#232;G&#139;           > C0 72 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018B47E85900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000018B47E86FF0, 16 bytes long.
 Data: <&#216; &#231;G&#139;           > D8 13 E7 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B47E818F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000018B47E86690, 16 bytes long.
 Data: <&#176; &#231;G&#139;           > B0 13 E7 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018B47E869B0, 16 bytes long.
 Data: <  &#231;G&#139;           > 88 13 E7 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018B47E86960, 16 bytes long.
 Data: <` &#231;G&#139;           > 60 13 E7 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018B47E863C0, 16 bytes long.
 Data: <8 &#231;G&#139;           > 38 13 E7 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018B47E86820, 16 bytes long.
 Data: <  &#231;G&#139;           > 10 13 E7 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018B47E86320, 16 bytes long.
 Data: <&#232; &#231;G&#139;           > E8 12 E7 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B47E81A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000018B47E867D0, 16 bytes long.
 Data: <&#192; &#231;G&#139;           > C0 12 E7 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018B47E712C0, 320 bytes long.
 Data: <&#208;g&#232;G&#139;   p &#232;G&#139;   > D0 67 E8 47 8B 01 00 00 70 1A E8 47 8B 01 00 00 
{273} normal block at 0x0000018B47E86780, 16 bytes long.
 Data: <&#160;r&#232;G&#139;           > A0 72 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018B47E862D0, 16 bytes long.
 Data: <xr&#232;G&#139;           > 78 72 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018B47E821F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000018B47E86FA0, 16 bytes long.
 Data: <Pr&#232;G&#139;           > 50 72 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018B47E81890, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000018B47E86280, 16 bytes long.
 Data: < q&#232;G&#139;           > 98 71 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B47E86410, 16 bytes long.
 Data: <pq&#232;G&#139;           > 70 71 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018B47E86D20, 16 bytes long.
 Data: <Hq&#232;G&#139;           > 48 71 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B47E86E60, 16 bytes long.
 Data: < q&#232;G&#139;           > 20 71 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018B47E86C80, 16 bytes long.
 Data: <&#248;p&#232;G&#139;           > F8 70 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018B47E86910, 16 bytes long.
 Data: <&#208;p&#232;G&#139;           > D0 70 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018B47E86E10, 16 bytes long.
 Data: < \&#232;G&#139;           > 10 5C E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018B47E85C10, 40 bytes long.
 Data: < n&#232;G&#139;    &#177;&#188;I&#139;   > 10 6E E8 47 8B 01 00 00 00 B1 BC 49 8B 01 00 00 
{259} normal block at 0x0000018B47E86A00, 16 bytes long.
 Data: <&#176;p&#232;G&#139;           > B0 70 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018B47E865F0, 16 bytes long.
 Data: < p&#232;G&#139;           > 88 70 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018B47E826D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000018B47E86640, 16 bytes long.
 Data: <`p&#232;G&#139;           > 60 70 E8 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018B47E87060, 992 bytes long.
 Data: <@f&#232;G&#139;   &#208;&&#232;G&#139;   > 40 66 E8 47 8B 01 00 00 D0 26 E8 47 8B 01 00 00 
{91} normal block at 0x0000018B47E81AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000018B47E7E970, 16 bytes long.
 Data: <0&#193;&#230;G&#139;           > 30 C1 E6 47 8B 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000018B47E6C130, 40 bytes long.
 Data: <p&#233;&#231;G&#139;   &#208; &#232;G&#139;   > 70 E9 E7 47 8B 01 00 00 D0 1A E8 47 8B 01 00 00 
{68} normal block at 0x0000018B47E7E470, 16 bytes long.
 Data: < &#234; &#162;&#246;           > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018B47E7ED80, 16 bytes long.
 Data: <@&#233; &#162;&#246;           > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018B47E7E4C0, 16 bytes long.
 Data: <&#248;W &#162;&#246;           > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018B47E7E5B0, 16 bytes long.
 Data: <&#216;W &#162;&#246;           > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018B47E7EDD0, 16 bytes long.
 Data: <P  &#162;&#246;           > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018B47E7E9C0, 16 bytes long.
 Data: <0  &#162;&#246;           > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018B47E7EA60, 16 bytes long.
 Data: <&#224;  &#162;&#246;           > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018B47E7E240, 16 bytes long.
 Data: <   &#162;&#246;           > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018B47E7E420, 16 bytes long.
 Data: <p  &#162;&#246;           > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018B47E7DF70, 16 bytes long.
 Data: < &#192;&#139;&#162;&#246;           > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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