Task 38630804

Name PTP1B_A04_A03_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND9191_0
Workunit 31580006
Created 25 Apr 2026, 16:26:58 UTC
Sent 25 Apr 2026, 16:27:07 UTC
Report deadline 30 Apr 2026, 16:27:07 UTC
Received 25 Apr 2026, 18:55:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 2 hours 26 min 30 sec
CPU time 2 hours 26 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.95 MB
Peak swap size 9.89 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:28:23 (4776): wrapper (7.9.26016): starting
01:28:23 (4776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
01:28:24 (4776): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:28:24 (4776): 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
03:54:10 (4776): C:/Windows/system32/cmd.exe exited; CPU time 8783.343750
03:54:10 (4776): 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: 139373033 bytes.
Dumping objects ->
{3835581} normal block at 0x000001EE35D4D960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000001EE35D4DEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001EE33BD5080, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x000001EE33BD5010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000001EE33BD4FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x000001EE35D9B900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000001EE35DADC00, 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) : {3835492} normal block at 0x000001EE33BCE340, 8 bytes long.
 Data: <   4    > 00 00 13 34 EE 01 00 00 
{3834767} normal block at 0x000001EE35DACC60, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000001EE33BCDC60, 8 bytes long.
 Data: <   5    > 00 20 E2 35 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EE33BC10D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EE33BC2670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001EE33BD6280, 16 bytes long.
 Data: <(n&#189;3            > 28 6E BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EE33BD5970, 16 bytes long.
 Data: < n&#189;3            > 00 6E BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EE33BD1550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001EE33BD64B0, 16 bytes long.
 Data: <&#216;m&#189;3            > D8 6D BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EE33BD5920, 16 bytes long.
 Data: <&#176;m&#189;3            > B0 6D BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EE33BD60F0, 16 bytes long.
 Data: < m&#189;3            > 88 6D BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EE33BD6320, 16 bytes long.
 Data: <`m&#189;3            > 60 6D BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EE33BD5240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001EE33BD5F60, 16 bytes long.
 Data: <8 &#187;3            > 38 EA BB 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EE33BD1970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001EE33BD6370, 16 bytes long.
 Data: <  &#187;3            > 10 EA BB 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EE33BD5F10, 16 bytes long.
 Data: <  &#187;3            > E8 E9 BB 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EE33BD5E20, 16 bytes long.
 Data: <&#192; &#187;3            > C0 E9 BB 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EE33BD61E0, 16 bytes long.
 Data: <  &#187;3            > 98 E9 BB 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EE33BD5B00, 16 bytes long.
 Data: <p &#187;3            > 70 E9 BB 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EE33BD5EC0, 16 bytes long.
 Data: <H &#187;3            > 48 E9 BB 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EE33BD11F0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000001EE33BD5DD0, 16 bytes long.
 Data: <  &#187;3            > 20 E9 BB 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EE33BBE920, 320 bytes long.
 Data: <&#208;]&#189;3      &#189;3    > D0 5D BD 33 EE 01 00 00 F0 11 BD 33 EE 01 00 00 
{276} normal block at 0x000001EE33BD6550, 16 bytes long.
 Data: <@m&#189;3            > 40 6D BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EE33BD5C90, 16 bytes long.
 Data: < m&#189;3            > 18 6D BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EE33BD1790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001EE33BD5D80, 16 bytes long.
 Data: < l&#189;3            > F0 6C BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EE33BD1A30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001EE33BD5AB0, 16 bytes long.
 Data: <8l&#189;3            > 38 6C BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EE33BD5E70, 16 bytes long.
 Data: < l&#189;3            > 10 6C BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EE33BD58D0, 16 bytes long.
 Data: < k&#189;3            > E8 6B BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EE33BD5D30, 16 bytes long.
 Data: <&#192;k&#189;3            > C0 6B BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EE33BD6500, 16 bytes long.
 Data: < k&#189;3            > 98 6B BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EE33BD5C40, 16 bytes long.
 Data: <pk&#189;3            > 70 6B BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EE33BD60A0, 16 bytes long.
 Data: < S&#189;3            > 90 53 BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EE33BD5390, 40 bytes long.
 Data: < `&#189;3     &#185;&#217;5    > A0 60 BD 33 EE 01 00 00 00 B9 D9 35 EE 01 00 00 
{262} normal block at 0x000001EE33BD6000, 16 bytes long.
 Data: <Pk&#189;3            > 50 6B BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EE33BD6190, 16 bytes long.
 Data: <(k&#189;3            > 28 6B BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EE33BD1850, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001EE33BD5CE0, 16 bytes long.
 Data: < k&#189;3            > 00 6B BD 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EE33BD6B00, 992 bytes long.
 Data: < \&#189;3    P &#189;3    > E0 5C BD 33 EE 01 00 00 50 18 BD 33 EE 01 00 00 
{94} normal block at 0x000001EE33BD1190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001EE33BCE3E0, 16 bytes long.
 Data: <@ &#188;3            > 40 04 BC 33 EE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001EE33BC0440, 40 bytes long.
 Data: <  &#188;3      &#189;3    > E0 E3 BC 33 EE 01 00 00 90 11 BD 33 EE 01 00 00 
{69} normal block at 0x000001EE33BCE0C0, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EE33BCD710, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EE33BCE2A0, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EE33BCD4E0, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EE33BCD6C0, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EE33BCDC10, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EE33BCDBC0, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EE33BCDAD0, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EE33BCE200, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EE33BCDE40, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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