Task 38628079

Name PTP1B_A12_A18_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND6662_0
Workunit 31577796
Created 24 Apr 2026, 15:43:47 UTC
Sent 24 Apr 2026, 15:44:26 UTC
Report deadline 29 Apr 2026, 15:44:26 UTC
Received 24 Apr 2026, 23:59:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627499
Run time 4 hours 58 min 18 sec
CPU time 4 hours 55 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,187.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 578.88 MB
Peak swap size 5.13 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:02:35 (20260): wrapper (7.9.26016): starting
21:02:35 (20260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
run.bat
run.sh
21:02:37 (20260): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:02:37 (20260): 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\12\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\12\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
01:59:30 (20260): C:/Windows/system32/cmd.exe exited; CPU time 17708.968750
01:59:30 (20260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 242777865 bytes.
Dumping objects ->
{3835224} normal block at 0x000001E3A19EC7B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001E3A19EC9E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001E39FD44B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x000001E39FD449D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001E39FD44960, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000001E3A1A37F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x000001E3A1A4EA60, 102 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) : {3835135} normal block at 0x000001E39FD3D3E0, 8 bytes long.
 Data: <  :&#160;&#227;   > 00 00 3A A0 E3 01 00 00 
{3834537} normal block at 0x000001E3A1A4E430, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001E39FD3D610, 8 bytes long.
 Data: <&#192;&#213;&#210;&#159;&#227;   > C0 D5 D2 9F E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E39FD30FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E39FD31FB0, 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 0x000001E39FD460D0, 16 bytes long.
 Data: < f&#212;&#159;&#227;           > 98 66 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E39FD45630, 16 bytes long.
 Data: <pf&#212;&#159;&#227;           > 70 66 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E39FD41120, 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 0x000001E39FD45EF0, 16 bytes long.
 Data: <Hf&#212;&#159;&#227;           > 48 66 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E39FD459A0, 16 bytes long.
 Data: < f&#212;&#159;&#227;           > 20 66 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E39FD45860, 16 bytes long.
 Data: <&#248;e&#212;&#159;&#227;           > F8 65 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E39FD45680, 16 bytes long.
 Data: <&#208;e&#212;&#159;&#227;           > D0 65 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E39FD44EA0, 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 0x000001E39FD455E0, 16 bytes long.
 Data: <x&#179;&#210;&#159;&#227;           > 78 B3 D2 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E39FD415A0, 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 0x000001E39FD45590, 16 bytes long.
 Data: <P&#179;&#210;&#159;&#227;           > 50 B3 D2 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E39FD45BD0, 16 bytes long.
 Data: <(&#179;&#210;&#159;&#227;           > 28 B3 D2 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E39FD45EA0, 16 bytes long.
 Data: < &#179;&#210;&#159;&#227;           > 00 B3 D2 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E39FD45450, 16 bytes long.
 Data: <&#216;&#178;&#210;&#159;&#227;           > D8 B2 D2 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E39FD45F90, 16 bytes long.
 Data: <&#176;&#178;&#210;&#159;&#227;           > B0 B2 D2 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E39FD45E50, 16 bytes long.
 Data: < &#178;&#210;&#159;&#227;           > 88 B2 D2 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E39FD408E0, 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 0x000001E39FD457C0, 16 bytes long.
 Data: <`&#178;&#210;&#159;&#227;           > 60 B2 D2 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E39FD2B260, 320 bytes long.
 Data: <&#192;W&#212;&#159;&#227;   &#224; &#212;&#159;&#227;   > C0 57 D4 9F E3 01 00 00 E0 08 D4 9F E3 01 00 00 
{275} normal block at 0x000001E39FD46210, 16 bytes long.
 Data: <&#176;e&#212;&#159;&#227;           > B0 65 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E39FD46080, 16 bytes long.
 Data: < e&#212;&#159;&#227;           > 88 65 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E39FD40EE0, 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 0x000001E39FD453B0, 16 bytes long.
 Data: <`e&#212;&#159;&#227;           > 60 65 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E39FD40E20, 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 0x000001E39FD45DB0, 16 bytes long.
 Data: <&#168;d&#212;&#159;&#227;           > A8 64 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E39FD461C0, 16 bytes long.
 Data: < d&#212;&#159;&#227;           > 80 64 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E39FD45540, 16 bytes long.
 Data: <Xd&#212;&#159;&#227;           > 58 64 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E39FD45810, 16 bytes long.
 Data: <0d&#212;&#159;&#227;           > 30 64 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E39FD45400, 16 bytes long.
 Data: < d&#212;&#159;&#227;           > 08 64 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E39FD45D10, 16 bytes long.
 Data: <&#224;c&#212;&#159;&#227;           > E0 63 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E39FD456D0, 16 bytes long.
 Data: < L&#212;&#159;&#227;           > 00 4C D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E39FD44C00, 40 bytes long.
 Data: <&#208;V&#212;&#159;&#227;   @ &#163;&#161;&#227;   > D0 56 D4 9F E3 01 00 00 40 7F A3 A1 E3 01 00 00 
{261} normal block at 0x000001E39FD454F0, 16 bytes long.
 Data: <&#192;c&#212;&#159;&#227;           > C0 63 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E39FD45CC0, 16 bytes long.
 Data: < c&#212;&#159;&#227;           > 98 63 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E39FD411E0, 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 0x000001E39FD46030, 16 bytes long.
 Data: <pc&#212;&#159;&#227;           > 70 63 D4 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E39FD46370, 992 bytes long.
 Data: <0`&#212;&#159;&#227;   &#224; &#212;&#159;&#227;   > 30 60 D4 9F E3 01 00 00 E0 11 D4 9F E3 01 00 00 
{93} normal block at 0x000001E39FD41480, 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 0x000001E39FD3DE30, 16 bytes long.
 Data: <0&#197;&#210;&#159;&#227;           > 30 C5 D2 9F E3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E39FD2C530, 40 bytes long.
 Data: <0&#222;&#211;&#159;&#227;     &#212;&#159;&#227;   > 30 DE D3 9F E3 01 00 00 80 14 D4 9F E3 01 00 00 
{70} normal block at 0x000001E39FD3D2A0, 16 bytes long.
 Data: < &#234;&#215;&#243;&#247;           > 80 EA D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E39FD3D520, 16 bytes long.
 Data: <@&#233;&#215;&#243;&#247;           > 40 E9 D7 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E39FD3D750, 16 bytes long.
 Data: <&#248;W&#212;&#243;&#247;           > F8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E39FD3D480, 16 bytes long.
 Data: <&#216;W&#212;&#243;&#247;           > D8 57 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E39FD3D5C0, 16 bytes long.
 Data: <P &#212;&#243;&#247;           > 50 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E39FD3D570, 16 bytes long.
 Data: <0 &#212;&#243;&#247;           > 30 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E39FD3D200, 16 bytes long.
 Data: <&#224; &#212;&#243;&#247;           > E0 02 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E39FD3DE80, 16 bytes long.
 Data: <  &#212;&#243;&#247;           > 10 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E39FD3D660, 16 bytes long.
 Data: <p &#212;&#243;&#247;           > 70 04 D4 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E39FD3D1B0, 16 bytes long.
 Data: < &#192;&#210;&#243;&#247;           > 18 C0 D2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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