Task 38603509

Name PTP1B_A05_A03_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND4447_0
Workunit 31557770
Created 10 Apr 2026, 20:18:05 UTC
Sent 10 Apr 2026, 20:18:07 UTC
Report deadline 15 Apr 2026, 20:18:07 UTC
Received 11 Apr 2026, 2:10:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 577462
Run time 5 hours 38 min 40 sec
CPU time 5 hours 2 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,884.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 545.09 MB
Peak swap size 2.08 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:33:38 (5032): wrapper (7.9.26016): starting
22:33:38 (5032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A03_0.pdb
QB_A05_A03_0.xml
QB_A05_A03.inpcrd
QB_A05_A03_input.yaml
QB_A05_A03.pdb
QB_A05_A03.prmtop
QB_A05_A03_sys.xml
run.bat
run.sh
22:33:41 (5032): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:33:41 (5032): 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\2\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\2\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
04:09:54 (5032): C:/Windows/system32/cmd.exe exited; CPU time 18159.734375
04:09:54 (5032): 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: 295723783 bytes.
Dumping objects ->
{3835250} normal block at 0x000001BCF4C013A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001BCF4C01250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001BCF4C01560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001BCF4C01640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001BCF4C014F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001BCF4DAB8A0, 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) : {3835162} normal block at 0x000001BCF3286B90, 8 bytes long.
 Data: <  !&#243;&#188;   > 00 00 21 F3 BC 01 00 00 
{3833951} normal block at 0x000001BCF3286B40, 8 bytes long.
 Data: < Y&#236;&#244;&#188;   > 80 59 EC F4 BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001BCF3290AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BCF3275CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001BCF3291950, 16 bytes long.
 Data: < 1)&#243;&#188;           > 98 31 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BCF3291B80, 16 bytes long.
 Data: <p1)&#243;&#188;           > 70 31 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BCF328C330, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001BCF32927B0, 16 bytes long.
 Data: <H1)&#243;&#188;           > 48 31 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BCF3292760, 16 bytes long.
 Data: < 1)&#243;&#188;           > 20 31 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BCF32922B0, 16 bytes long.
 Data: <&#248;0)&#243;&#188;           > F8 30 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BCF32920D0, 16 bytes long.
 Data: <&#208;0)&#243;&#188;           > D0 30 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BCF328B1C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001BCF3292080, 16 bytes long.
 Data: < \'&#243;&#188;           > 88 5C 27 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BCF328D0B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001BCF3292260, 16 bytes long.
 Data: <`\'&#243;&#188;           > 60 5C 27 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BCF3292490, 16 bytes long.
 Data: <8\'&#243;&#188;           > 38 5C 27 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BCF3292030, 16 bytes long.
 Data: < \'&#243;&#188;           > 10 5C 27 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BCF3291E50, 16 bytes long.
 Data: <&#232;['&#243;&#188;           > E8 5B 27 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BCF3291AE0, 16 bytes long.
 Data: <&#192;['&#243;&#188;           > C0 5B 27 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BCF3291E00, 16 bytes long.
 Data: < ['&#243;&#188;           > 98 5B 27 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BCF328C750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001BCF3291DB0, 16 bytes long.
 Data: <p['&#243;&#188;           > 70 5B 27 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BCF3275B70, 320 bytes long.
 Data: <&#176; )&#243;&#188;   P&#199;(&#243;&#188;   > B0 1D 29 F3 BC 01 00 00 50 C7 28 F3 BC 01 00 00 
{271} normal block at 0x000001BCF3292850, 16 bytes long.
 Data: <&#176;0)&#243;&#188;           > B0 30 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BCF3291D60, 16 bytes long.
 Data: < 0)&#243;&#188;           > 88 30 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BCF328CF30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001BCF3291B30, 16 bytes long.
 Data: <`0)&#243;&#188;           > 60 30 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BCF328C630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001BCF3292710, 16 bytes long.
 Data: <&#168;/)&#243;&#188;           > A8 2F 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BCF32926C0, 16 bytes long.
 Data: < /)&#243;&#188;           > 80 2F 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BCF32921C0, 16 bytes long.
 Data: <X/)&#243;&#188;           > 58 2F 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BCF3291D10, 16 bytes long.
 Data: <0/)&#243;&#188;           > 30 2F 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BCF3292670, 16 bytes long.
 Data: < /)&#243;&#188;           > 08 2F 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BCF3292530, 16 bytes long.
 Data: <&#224;.)&#243;&#188;           > E0 2E 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BCF32924E0, 16 bytes long.
 Data: <&#224;&#176;(&#243;&#188;           > E0 B0 28 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BCF328B0E0, 40 bytes long.
 Data: <&#224;$)&#243;&#188;   &#160;&#184;&#218;&#244;&#188;   > E0 24 29 F3 BC 01 00 00 A0 B8 DA F4 BC 01 00 00 
{257} normal block at 0x000001BCF3292170, 16 bytes long.
 Data: <&#192;.)&#243;&#188;           > C0 2E 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BCF32919F0, 16 bytes long.
 Data: < .)&#243;&#188;           > 98 2E 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BCF328C270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001BCF3292580, 16 bytes long.
 Data: <p.)&#243;&#188;           > 70 2E 29 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BCF3292E70, 992 bytes long.
 Data: < %)&#243;&#188;   p&#194;(&#243;&#188;   > 80 25 29 F3 BC 01 00 00 70 C2 28 F3 BC 01 00 00 
{89} normal block at 0x000001BCF328CC90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001BCF3286190, 16 bytes long.
 Data: <P&#177;(&#243;&#188;           > 50 B1 28 F3 BC 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001BCF328B150, 40 bytes long.
 Data: < a(&#243;&#188;    &#204;(&#243;&#188;   > 90 61 28 F3 BC 01 00 00 90 CC 28 F3 BC 01 00 00 
{66} normal block at 0x000001BCF3286820, 16 bytes long.
 Data: < &#234;2&#231;&#246;           > 80 EA 32 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BCF3286690, 16 bytes long.
 Data: <@&#233;2&#231;&#246;           > 40 E9 32 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BCF3286550, 16 bytes long.
 Data: <&#248;W/&#231;&#246;           > F8 57 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BCF3286140, 16 bytes long.
 Data: <&#216;W/&#231;&#246;           > D8 57 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BCF32860A0, 16 bytes long.
 Data: <P /&#231;&#246;           > 50 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BCF32864B0, 16 bytes long.
 Data: <0 /&#231;&#246;           > 30 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BCF3286460, 16 bytes long.
 Data: <&#224; /&#231;&#246;           > E0 02 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BCF3286410, 16 bytes long.
 Data: <  /&#231;&#246;           > 10 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BCF3286AF0, 16 bytes long.
 Data: <p /&#231;&#246;           > 70 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BCF3286230, 16 bytes long.
 Data: < &#192;-&#231;&#246;           > 18 C0 2D E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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