Task 38600909

Name PTP1B_A11_A16_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND7835_0
Workunit 31555559
Created 9 Apr 2026, 8:24:35 UTC
Sent 9 Apr 2026, 8:25:32 UTC
Report deadline 14 Apr 2026, 8:25:32 UTC
Received 9 Apr 2026, 12:57:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 2 hours 26 min 28 sec
CPU time 2 hours 26 min 28 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 625.37 MB
Peak swap size 12.80 GB
Peak disk usage 3.32 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:34:49 (70936): wrapper (7.9.26016): starting
05:34:49 (70936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
05:34:50 (70936): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:34:50 (70936): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:56:55 (70936): C:/Windows/system32/cmd.exe exited; CPU time 8788.390625
07:56:55 (70936): 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: 161611787 bytes.
Dumping objects ->
{3835538} normal block at 0x000001D86B6E4960, 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 0x000001D86B6E4CE0, 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 0x000001D86B6E4B90, 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 0x000001D86B6E4B20, 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 0x000001D86B6E4C70, 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 0x000001D86D323BC0, 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 0x000001D86D33E9D0, 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 0x000001D86B6DDB30, 8 bytes long.
 Data: <  hk&#216;   > 00 00 68 6B D8 01 00 00 
{3834671} normal block at 0x000001D86D33E240, 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 0x000001D86B6DCFA0, 8 bytes long.
 Data: < C;m&#216;   > 80 43 3B 6D D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001D86B6D0540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D86B6D2440, 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 0x000001D86B6E5A90, 16 bytes long.
 Data: < fnk&#216;           > 98 66 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D86B6E5810, 16 bytes long.
 Data: <pfnk&#216;           > 70 66 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D86B6E0A00, 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 0x000001D86B6E5A40, 16 bytes long.
 Data: <Hfnk&#216;           > 48 66 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D86B6E5FE0, 16 bytes long.
 Data: < fnk&#216;           > 20 66 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D86B6E6120, 16 bytes long.
 Data: <&#248;enk&#216;           > F8 65 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D86B6E5590, 16 bytes long.
 Data: <&#208;enk&#216;           > D0 65 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D86B6E4810, 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 0x000001D86B6E5DB0, 16 bytes long.
 Data: <&#168; mk&#216;           > A8 16 6D 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D86B6E09A0, 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 0x000001D86B6E5EF0, 16 bytes long.
 Data: <  mk&#216;           > 80 16 6D 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D86B6E5D60, 16 bytes long.
 Data: <X mk&#216;           > 58 16 6D 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D86B6E5C70, 16 bytes long.
 Data: <0 mk&#216;           > 30 16 6D 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D86B6E5AE0, 16 bytes long.
 Data: <  mk&#216;           > 08 16 6D 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D86B6E5540, 16 bytes long.
 Data: <&#224; mk&#216;           > E0 15 6D 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D86B6E56D0, 16 bytes long.
 Data: <&#184; mk&#216;           > B8 15 6D 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D86B6E07C0, 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 0x000001D86B6E5C20, 16 bytes long.
 Data: <  mk&#216;           > 90 15 6D 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D86B6D1590, 320 bytes long.
 Data: < \nk&#216;   &#192; nk&#216;   > 20 5C 6E 6B D8 01 00 00 C0 07 6E 6B D8 01 00 00 
{267} normal block at 0x000001D86B6E5D10, 16 bytes long.
 Data: <&#176;enk&#216;           > B0 65 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D86B6E54F0, 16 bytes long.
 Data: < enk&#216;           > 88 65 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D86B6E0940, 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 0x000001D86B6E60D0, 16 bytes long.
 Data: <`enk&#216;           > 60 65 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D86B6E0B80, 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 0x000001D86B6E5F90, 16 bytes long.
 Data: <&#168;dnk&#216;           > A8 64 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D86B6E6170, 16 bytes long.
 Data: < dnk&#216;           > 80 64 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D86B6E5400, 16 bytes long.
 Data: <Xdnk&#216;           > 58 64 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D86B6E5720, 16 bytes long.
 Data: <0dnk&#216;           > 30 64 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D86B6E5F40, 16 bytes long.
 Data: < dnk&#216;           > 08 64 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D86B6E59A0, 16 bytes long.
 Data: <&#224;cnk&#216;           > E0 63 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D86B6E57C0, 16 bytes long.
 Data: <&#208;Ink&#216;           > D0 49 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D86B6E49D0, 40 bytes long.
 Data: <&#192;Wnk&#216;   &#192;;2m&#216;   > C0 57 6E 6B D8 01 00 00 C0 3B 32 6D D8 01 00 00 
{253} normal block at 0x000001D86B6E5B80, 16 bytes long.
 Data: <&#192;cnk&#216;           > C0 63 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D86B6E5770, 16 bytes long.
 Data: < cnk&#216;           > 98 63 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D86B6E0EE0, 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 0x000001D86B6E5CC0, 16 bytes long.
 Data: <pcnk&#216;           > 70 63 6E 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001D86B6E6370, 992 bytes long.
 Data: <&#192;\nk&#216;   &#224; nk&#216;   > C0 5C 6E 6B D8 01 00 00 E0 0E 6E 6B D8 01 00 00 
{85} normal block at 0x000001D86B6E0DC0, 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 0x000001D86B6DDD10, 16 bytes long.
 Data: <0&#177;lk&#216;           > 30 B1 6C 6B D8 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001D86B6CB130, 40 bytes long.
 Data: < &#221;mk&#216;   &#192; nk&#216;   > 10 DD 6D 6B D8 01 00 00 C0 0D 6E 6B D8 01 00 00 
{62} normal block at 0x000001D86B6DD590, 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 0x000001D86B6DDAE0, 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 0x000001D86B6DDA90, 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 0x000001D86B6DD9A0, 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 0x000001D86B6DD130, 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 0x000001D86B6DD4F0, 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 0x000001D86B6DD9F0, 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 0x000001D86B6DDC70, 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 0x000001D86B6DDA40, 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 0x000001D86B6DDDB0, 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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