Task 38600699

Name PTP1B_A19_A07_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND0589_0
Workunit 31555376
Created 9 Apr 2026, 6:12:17 UTC
Sent 9 Apr 2026, 6:12:21 UTC
Report deadline 14 Apr 2026, 6:12:21 UTC
Received 9 Apr 2026, 8:25:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 2 hours 13 min 11 sec
CPU time 2 hours 15 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 598.47 MB
Peak swap size 12.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:13:15 (33208): wrapper (7.9.26016): starting
01:13:15 (33208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A07_0.pdb
QB_A19_A07_0.xml
QB_A19_A07.inpcrd
QB_A19_A07_input.yaml
QB_A19_A07.pdb
QB_A19_A07.prmtop
QB_A19_A07_sys.xml
run.bat
run.sh
01:13:17 (33208): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:13:17 (33208): 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\33\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\33\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:25:13 (33208): C:/Windows/system32/cmd.exe exited; CPU time 8152.093750
03:25:13 (33208): 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: 154237987 bytes.
Dumping objects ->
{3835538} normal block at 0x000001F905584E40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x000001F905584DD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x000001F905584BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x000001F905584AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000001F905584D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x000001F907326580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000001F90733E0D0, 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) : {3835449} normal block at 0x000001F90557D050, 8 bytes long.
 Data: <  R &#249;   > 00 00 52 05 F9 01 00 00 
{3834671} normal block at 0x000001F90733E9C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001F90557DBE0, 8 bytes long.
 Data: <&#224;C8 &#249;   > E0 43 38 07 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001F905570910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F905571F40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001F905585910, 16 bytes long.
 Data: <&#168;fX &#249;           > A8 66 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F9055861D0, 16 bytes long.
 Data: < fX &#249;           > 80 66 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F905580950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001F905585870, 16 bytes long.
 Data: <XfX &#249;           > 58 66 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F905585820, 16 bytes long.
 Data: <0fX &#249;           > 30 66 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F905585460, 16 bytes long.
 Data: < fX &#249;           > 08 66 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F905586090, 16 bytes long.
 Data: <&#224;eX &#249;           > E0 65 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F905584B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001F905586180, 16 bytes long.
 Data: < &#251;V &#249;           > 18 FB 56 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F9055806B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001F9055855F0, 16 bytes long.
 Data: <&#240;&#250;V &#249;           > F0 FA 56 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F905585F00, 16 bytes long.
 Data: <&#200;&#250;V &#249;           > C8 FA 56 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F9055855A0, 16 bytes long.
 Data: <&#160;&#250;V &#249;           > A0 FA 56 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F905585DC0, 16 bytes long.
 Data: <x&#250;V &#249;           > 78 FA 56 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F905585EB0, 16 bytes long.
 Data: <P&#250;V &#249;           > 50 FA 56 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F905585FF0, 16 bytes long.
 Data: <(&#250;V &#249;           > 28 FA 56 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F905580F50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001F905585B90, 16 bytes long.
 Data: < &#250;V &#249;           > 00 FA 56 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F90556FA00, 320 bytes long.
 Data: < [X &#249;   P X &#249;   > 90 5B 58 05 F9 01 00 00 50 0F 58 05 F9 01 00 00 
{267} normal block at 0x000001F905586270, 16 bytes long.
 Data: <&#192;eX &#249;           > C0 65 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F905585E10, 16 bytes long.
 Data: < eX &#249;           > 98 65 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F9055805F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001F9055862C0, 16 bytes long.
 Data: <peX &#249;           > 70 65 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F905580530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001F905585E60, 16 bytes long.
 Data: <&#184;dX &#249;           > B8 64 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F905585CD0, 16 bytes long.
 Data: < dX &#249;           > 90 64 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F905585780, 16 bytes long.
 Data: <hdX &#249;           > 68 64 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F905585410, 16 bytes long.
 Data: <@dX &#249;           > 40 64 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F9055853C0, 16 bytes long.
 Data: < dX &#249;           > 18 64 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F905586130, 16 bytes long.
 Data: <&#240;cX &#249;           > F0 63 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F905586040, 16 bytes long.
 Data: <&#176;NX &#249;           > B0 4E 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F905584EB0, 40 bytes long.
 Data: <@`X &#249;    e2 &#249;   > 40 60 58 05 F9 01 00 00 80 65 32 07 F9 01 00 00 
{253} normal block at 0x000001F905585C30, 16 bytes long.
 Data: <&#208;cX &#249;           > D0 63 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F905585550, 16 bytes long.
 Data: <&#168;cX &#249;           > A8 63 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F905580D10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001F905585C80, 16 bytes long.
 Data: < cX &#249;           > 80 63 58 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F905586380, 992 bytes long.
 Data: < \X &#249;     X &#249;   > 80 5C 58 05 F9 01 00 00 10 0D 58 05 F9 01 00 00 
{85} normal block at 0x000001F905580BF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001F90557DAF0, 16 bytes long.
 Data: < &#199;V &#249;           > 00 C7 56 05 F9 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F90556C700, 40 bytes long.
 Data: <&#240;&#218;W &#249;   &#240; X &#249;   > F0 DA 57 05 F9 01 00 00 F0 0B 58 05 F9 01 00 00 
{62} normal block at 0x000001F90557D550, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F90557CF60, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F90557D910, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F90557D460, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F90557D8C0, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F90557DC30, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F90557D5F0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F90557D410, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F90557D960, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F90557DA00, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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