Task 38629726

Name PTP1B_A01_A03_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND7238_0
Workunit 31579148
Created 25 Apr 2026, 7:00:31 UTC
Sent 25 Apr 2026, 7:00:37 UTC
Report deadline 30 Apr 2026, 7:00:37 UTC
Received 25 Apr 2026, 11:44:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621335
Run time 4 hours 42 min 11 sec
CPU time 4 hours 42 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,980.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 588.62 MB
Peak swap size 6.76 GB
Peak disk usage 3.98 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:02:48 (37880): wrapper (7.9.26016): starting
17:02:48 (37880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A03_0.pdb
QB_A01_A03_0.xml
QB_A01_A03.inpcrd
QB_A01_A03_input.yaml
QB_A01_A03.pdb
QB_A01_A03.prmtop
QB_A01_A03_sys.xml
run.bat
run.sh
17:02:49 (37880): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:02:49 (37880): 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
21:42:35 (37880): C:/Windows/system32/cmd.exe exited; CPU time 16931.843750
21:42:35 (37880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 331448473 bytes.
Dumping objects ->
{3835740} normal block at 0x00000289024ACB60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835729} normal block at 0x00000289024ACBD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835718} normal block at 0x00000289024AD340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835707} normal block at 0x00000289024AC5B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835696} normal block at 0x00000289024ACCB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835665} normal block at 0x000002890405CAF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835654} normal block at 0x0000028902472220, 255 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) : {3835651} normal block at 0x0000028902480100, 8 bytes long.
 Data: <    &#137;   > 00 00 80 02 89 02 00 00 
{3834832} normal block at 0x0000028902472720, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833985} normal block at 0x000002890247FCF0, 8 bytes long.
 Data: <&#176;   &#137;   > B0 99 0E 04 89 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x0000028902472860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000028902473310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x0000028902489540, 16 bytes long.
 Data: <x&#163;H &#137;           > 78 A3 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000289024898B0, 16 bytes long.
 Data: <P&#163;H &#137;           > 50 A3 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000028902482380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x0000028902489810, 16 bytes long.
 Data: <(&#163;H &#137;           > 28 A3 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000289024894F0, 16 bytes long.
 Data: < &#163;H &#137;           > 00 A3 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000028902489090, 16 bytes long.
 Data: <&#216;&#162;H &#137;           > D8 A2 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000028902489EA0, 16 bytes long.
 Data: <&#176;&#162;H &#137;           > B0 A2 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000028902483400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x0000028902489680, 16 bytes long.
 Data: <H G &#137;           > 48 15 47 02 89 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000028902482200, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x00000289024894A0, 16 bytes long.
 Data: <  G &#137;           > 20 15 47 02 89 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028902489CC0, 16 bytes long.
 Data: <&#248; G &#137;           > F8 14 47 02 89 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028902489D10, 16 bytes long.
 Data: <&#208; G &#137;           > D0 14 47 02 89 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028902489C70, 16 bytes long.
 Data: <&#168; G &#137;           > A8 14 47 02 89 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028902489B30, 16 bytes long.
 Data: <  G &#137;           > 80 14 47 02 89 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000289024897C0, 16 bytes long.
 Data: <X G &#137;           > 58 14 47 02 89 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000289024814E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x0000028902489EF0, 16 bytes long.
 Data: <0 G &#137;           > 30 14 47 02 89 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028902471430, 320 bytes long.
 Data: <&#240;&#158;H &#137;   &#224; H &#137;   > F0 9E 48 02 89 02 00 00 E0 14 48 02 89 02 00 00 
{288} normal block at 0x0000028902489F40, 16 bytes long.
 Data: < &#162;H &#137;           > 90 A2 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028902489360, 16 bytes long.
 Data: <h&#162;H &#137;           > 68 A2 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000289024817E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x0000028902489BD0, 16 bytes long.
 Data: <@&#162;H &#137;           > 40 A2 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028902481E40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x00000289024892C0, 16 bytes long.
 Data: < &#161;H &#137;           > 88 A1 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028902489630, 16 bytes long.
 Data: <`&#161;H &#137;           > 60 A1 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000289024895E0, 16 bytes long.
 Data: <8&#161;H &#137;           > 38 A1 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028902489720, 16 bytes long.
 Data: < &#161;H &#137;           > 10 A1 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028902489130, 16 bytes long.
 Data: <&#232;&#160;H &#137;           > E8 A0 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028902489E00, 16 bytes long.
 Data: <&#192;&#160;H &#137;           > C0 A0 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028902489310, 16 bytes long.
 Data: <&#240;0H &#137;           > F0 30 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000289024830F0, 40 bytes long.
 Data: < &#147;H &#137;   &#240;&#202;  &#137;   > 10 93 48 02 89 02 00 00 F0 CA 05 04 89 02 00 00 
{274} normal block at 0x00000289024891D0, 16 bytes long.
 Data: <&#160;&#160;H &#137;           > A0 A0 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028902489B80, 16 bytes long.
 Data: <x&#160;H &#137;           > 78 A0 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028902481B40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x0000028902489AE0, 16 bytes long.
 Data: <P&#160;H &#137;           > 50 A0 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002890248A050, 992 bytes long.
 Data: <&#224;&#154;H &#137;   @ H &#137;   > E0 9A 48 02 89 02 00 00 40 1B 48 02 89 02 00 00 
{106} normal block at 0x0000028902481AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000002890247FDE0, 16 bytes long.
 Data: < 0H &#137;           > 80 30 48 02 89 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x0000028902483080, 40 bytes long.
 Data: <&#224;&#253;G &#137;   &#224; H &#137;   > E0 FD 47 02 89 02 00 00 E0 1A 48 02 89 02 00 00 
{83} normal block at 0x0000028902480380, 16 bytes long.
 Data: < &#234;&#173;&#137;&#246;           > 80 EA AD 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002890247F930, 16 bytes long.
 Data: <@&#233;&#173;&#137;&#246;           > 40 E9 AD 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002890247FA70, 16 bytes long.
 Data: <&#248;W&#170;&#137;&#246;           > F8 57 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002890247F7F0, 16 bytes long.
 Data: <&#216;W&#170;&#137;&#246;           > D8 57 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002890247FC00, 16 bytes long.
 Data: <P &#170;&#137;&#246;           > 50 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000289024801F0, 16 bytes long.
 Data: <0 &#170;&#137;&#246;           > 30 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000028902480150, 16 bytes long.
 Data: <&#224; &#170;&#137;&#246;           > E0 02 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002890247F4D0, 16 bytes long.
 Data: <  &#170;&#137;&#246;           > 10 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002890247FBB0, 16 bytes long.
 Data: <p &#170;&#137;&#246;           > 70 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002890247FF70, 16 bytes long.
 Data: < &#192;&#168;&#137;&#246;           > 18 C0 A8 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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