Task 38629385

Name PTP1B_A22_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND3233_0
Workunit 31578862
Created 25 Apr 2026, 3:40:08 UTC
Sent 25 Apr 2026, 3:40:13 UTC
Report deadline 30 Apr 2026, 3:40:13 UTC
Received 25 Apr 2026, 6:32:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652183
Run time 2 hours 40 min 44 sec
CPU time 2 hours 40 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 555.49 MB
Peak swap size 11.21 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:52:41 (3208): wrapper (7.9.26016): starting
21:52:41 (3208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A07_0.pdb
QB_A22_A07_0.xml
QB_A22_A07.inpcrd
QB_A22_A07_input.yaml
QB_A22_A07.pdb
QB_A22_A07.prmtop
QB_A22_A07_sys.xml
run.bat
run.sh
21:52:42 (3208): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:52:42 (3208): 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
00:32:20 (3208): C:/Windows/system32/cmd.exe exited; CPU time 9644.171875
00:32:20 (3208): 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: 194701919 bytes.
Dumping objects ->
{3835258} normal block at 0x00000171EF11E6D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x00000171ED3F6940, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000171ED3F68D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x00000171ED3F6860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000171ED3F67F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x00000171EF167B10, 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) : {3835170} normal block at 0x00000171ED3EF330, 8 bytes long.
 Data: <  <&#237;q   > 00 00 3C ED 71 01 00 00 
{3833959} normal block at 0x00000171ED3EF740, 8 bytes long.
 Data: < &#206;A&#237;q   > 10 CE 41 ED 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000171ED3E20E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000171ED3E3BA0, 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 0x00000171ED3F75C0, 16 bytes long.
 Data: <(&#131;?&#237;q           > 28 83 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000171ED3F7020, 16 bytes long.
 Data: < &#131;?&#237;q           > 00 83 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000171ED3F2A60, 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 0x00000171ED3F6FD0, 16 bytes long.
 Data: <&#216;&#130;?&#237;q           > D8 82 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000171ED3F7700, 16 bytes long.
 Data: <&#176;&#130;?&#237;q           > B0 82 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000171ED3F7110, 16 bytes long.
 Data: < &#130;?&#237;q           > 88 82 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000171ED3F7520, 16 bytes long.
 Data: <`&#130;?&#237;q           > 60 82 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000171ED3F6A20, 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 0x00000171ED3F7160, 16 bytes long.
 Data: <&#248;k?&#237;q           > F8 6B 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000171ED3F2940, 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 0x00000171ED3F6F30, 16 bytes long.
 Data: <&#208;k?&#237;q           > D0 6B 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000171ED3F7DE0, 16 bytes long.
 Data: <&#168;k?&#237;q           > A8 6B 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000171ED3F6EE0, 16 bytes long.
 Data: < k?&#237;q           > 80 6B 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000171ED3F7390, 16 bytes long.
 Data: <Xk?&#237;q           > 58 6B 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000171ED3F6F80, 16 bytes long.
 Data: <0k?&#237;q           > 30 6B 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000171ED3F7D90, 16 bytes long.
 Data: < k?&#237;q           > 08 6B 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000171ED3F3300, 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 0x00000171ED3F7D40, 16 bytes long.
 Data: <&#224;j?&#237;q           > E0 6A 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000171ED3F6AE0, 320 bytes long.
 Data: <@}?&#237;q    3?&#237;q   > 40 7D 3F ED 71 01 00 00 00 33 3F ED 71 01 00 00 
{275} normal block at 0x00000171ED3F7610, 16 bytes long.
 Data: <@&#130;?&#237;q           > 40 82 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000171ED3F7C50, 16 bytes long.
 Data: < &#130;?&#237;q           > 18 82 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000171ED3F2C40, 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 0x00000171ED3F7430, 16 bytes long.
 Data: <&#240; ?&#237;q           > F0 81 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000171ED3F2760, 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 0x00000171ED3F7C00, 16 bytes long.
 Data: <8 ?&#237;q           > 38 81 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000171ED3F76B0, 16 bytes long.
 Data: <  ?&#237;q           > 10 81 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000171ED3F7A70, 16 bytes long.
 Data: <&#232; ?&#237;q           > E8 80 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000171ED3F79D0, 16 bytes long.
 Data: <&#192; ?&#237;q           > C0 80 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000171ED3F7BB0, 16 bytes long.
 Data: <  ?&#237;q           > 98 80 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000171ED3F7CA0, 16 bytes long.
 Data: <p ?&#237;q           > 70 80 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000171ED3F7CF0, 16 bytes long.
 Data: <0f?&#237;q           > 30 66 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000171ED3F6630, 40 bytes long.
 Data: <&#240;|?&#237;q    { &#239;q   > F0 7C 3F ED 71 01 00 00 10 7B 16 EF 71 01 00 00 
{261} normal block at 0x00000171ED3F7340, 16 bytes long.
 Data: <P ?&#237;q           > 50 80 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000171ED3F7B60, 16 bytes long.
 Data: <( ?&#237;q           > 28 80 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000171ED3F2520, 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 0x00000171ED3F7980, 16 bytes long.
 Data: <  ?&#237;q           > 00 80 3F ED 71 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000171ED3F8000, 992 bytes long.
 Data: < y?&#237;q    %?&#237;q   > 80 79 3F ED 71 01 00 00 20 25 3F ED 71 01 00 00 
{93} normal block at 0x00000171ED3F2FA0, 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 0x00000171ED3EF420, 16 bytes long.
 Data: < &#227;=&#237;q           > 20 E3 3D ED 71 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000171ED3DE320, 40 bytes long.
 Data: < &#244;>&#237;q   &#160;/?&#237;q   > 20 F4 3E ED 71 01 00 00 A0 2F 3F ED 71 01 00 00 
{70} normal block at 0x00000171ED3EF100, 16 bytes long.
 Data: < &#234;&#231;"&#247;           > 80 EA E7 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000171ED3EF240, 16 bytes long.
 Data: <@&#233;&#231;"&#247;           > 40 E9 E7 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000171ED3EF650, 16 bytes long.
 Data: <&#248;W&#228;"&#247;           > F8 57 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000171ED3EED90, 16 bytes long.
 Data: <&#216;W&#228;"&#247;           > D8 57 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000171ED3EEAC0, 16 bytes long.
 Data: <P &#228;"&#247;           > 50 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000171ED3EF5B0, 16 bytes long.
 Data: <0 &#228;"&#247;           > 30 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000171ED3EED40, 16 bytes long.
 Data: <&#224; &#228;"&#247;           > E0 02 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000171ED3EF560, 16 bytes long.
 Data: <  &#228;"&#247;           > 10 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000171ED3EEF20, 16 bytes long.
 Data: <p &#228;"&#247;           > 70 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000171ED3EEF70, 16 bytes long.
 Data: < &#192;&#226;"&#247;           > 18 C0 E2 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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