Task 38619800

Name PTP1B_A08_A06_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND5331_0
Workunit 31571110
Created 19 Apr 2026, 1:52:17 UTC
Sent 19 Apr 2026, 1:52:43 UTC
Report deadline 24 Apr 2026, 1:52:43 UTC
Received 19 Apr 2026, 6:07:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 2 hours 29 min 57 sec
CPU time 2 hours 29 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 624.05 MB
Peak swap size 12.96 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:42:35 (14664): wrapper (7.9.26016): starting
23:42:35 (14664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
23:42:36 (14664): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:42:36 (14664): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:06:57 (14664): C:/Windows/system32/cmd.exe exited; CPU time 8997.968750
02:06:57 (14664): 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: 186315061 bytes.
Dumping objects ->
{3835632} normal block at 0x0000020983C0BC20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835621} normal block at 0x0000020983C0BB40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x0000020983C0BAD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835599} normal block at 0x0000020983C0BE50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x0000020983C0BD00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835557} normal block at 0x0000020985A040D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x00000209859BF370, 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) : {3835543} normal block at 0x0000020983BDDCA0, 8 bytes long.
 Data: <   &#132;	   > 00 00 0A 84 09 02 00 00 
{3834738} normal block at 0x00000209859BEBE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x0000020983BDE290, 8 bytes long.
 Data: <&#224;&#229;|&#133;	   > E0 E5 7C 85 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000020983BD0BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000020983BD2300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000020983BE6250, 16 bytes long.
 Data: <hm&#190;&#131;	           > 68 6D BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000020983BE6610, 16 bytes long.
 Data: <@m&#190;&#131;	           > 40 6D BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020983BDFB90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000020983BE62F0, 16 bytes long.
 Data: < m&#190;&#131;	           > 18 6D BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020983BE5CB0, 16 bytes long.
 Data: <&#240;l&#190;&#131;	           > F0 6C BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020983BE6110, 16 bytes long.
 Data: <&#200;l&#190;&#131;	           > C8 6C BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020983BE6070, 16 bytes long.
 Data: <&#160;l&#190;&#131;	           > A0 6C BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020983BE3FF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000020983BE6020, 16 bytes long.
 Data: < &#245;&#188;&#131;	           > 88 F5 BC 83 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020983BE0310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000020983BE6570, 16 bytes long.
 Data: <`&#245;&#188;&#131;	           > 60 F5 BC 83 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020983BE6700, 16 bytes long.
 Data: <8&#245;&#188;&#131;	           > 38 F5 BC 83 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020983BE5B20, 16 bytes long.
 Data: < &#245;&#188;&#131;	           > 10 F5 BC 83 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020983BE5C60, 16 bytes long.
 Data: <&#232;&#244;&#188;&#131;	           > E8 F4 BC 83 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020983BE6430, 16 bytes long.
 Data: <&#192;&#244;&#188;&#131;	           > C0 F4 BC 83 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020983BE63E0, 16 bytes long.
 Data: < &#244;&#188;&#131;	           > 98 F4 BC 83 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020983BE0550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000020983BE6890, 16 bytes long.
 Data: <p&#244;&#188;&#131;	           > 70 F4 BC 83 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020983BCF470, 320 bytes long.
 Data: < h&#190;&#131;	   P &#190;&#131;	   > 90 68 BE 83 09 02 00 00 50 05 BE 83 09 02 00 00 
{284} normal block at 0x0000020983BE5F80, 16 bytes long.
 Data: < l&#190;&#131;	           > 80 6C BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020983BE66B0, 16 bytes long.
 Data: <Xl&#190;&#131;	           > 58 6C BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020983BE01F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000020983BE6930, 16 bytes long.
 Data: <0l&#190;&#131;	           > 30 6C BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020983BDFA10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000020983BE67F0, 16 bytes long.
 Data: <xk&#190;&#131;	           > 78 6B BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020983BE5F30, 16 bytes long.
 Data: <Pk&#190;&#131;	           > 50 6B BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020983BE5B70, 16 bytes long.
 Data: <(k&#190;&#131;	           > 28 6B BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020983BE5E90, 16 bytes long.
 Data: < k&#190;&#131;	           > 00 6B BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020983BE5D50, 16 bytes long.
 Data: <&#216;j&#190;&#131;	           > D8 6A BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020983BE5C10, 16 bytes long.
 Data: <&#176;j&#190;&#131;	           > B0 6A BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020983BE60C0, 16 bytes long.
 Data: <`@&#190;&#131;	           > 60 40 BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020983BE4060, 40 bytes long.
 Data: <&#192;`&#190;&#131;	   &#208;@&#160;&#133;	   > C0 60 BE 83 09 02 00 00 D0 40 A0 85 09 02 00 00 
{270} normal block at 0x0000020983BE5FD0, 16 bytes long.
 Data: < j&#190;&#131;	           > 90 6A BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020983BE5DF0, 16 bytes long.
 Data: <hj&#190;&#131;	           > 68 6A BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020983BE0490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000020983BE68E0, 16 bytes long.
 Data: <@j&#190;&#131;	           > 40 6A BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020983BE6A40, 992 bytes long.
 Data: <&#224;h&#190;&#131;	     &#190;&#131;	   > E0 68 BE 83 09 02 00 00 90 04 BE 83 09 02 00 00 
{102} normal block at 0x0000020983BDF830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000020983BDDB10, 16 bytes long.
 Data: <&#224;C&#190;&#131;	           > E0 43 BE 83 09 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000020983BE43E0, 40 bytes long.
 Data: < &#219;&#189;&#131;	   0&#248;&#189;&#131;	   > 10 DB BD 83 09 02 00 00 30 F8 BD 83 09 02 00 00 
{79} normal block at 0x0000020983BDDED0, 16 bytes long.
 Data: < &#234; m&#246;           > 80 EA 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000020983BDDD40, 16 bytes long.
 Data: <@&#233; m&#246;           > 40 E9 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000020983BDDBB0, 16 bytes long.
 Data: <&#248;W m&#246;           > F8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000020983BDD7A0, 16 bytes long.
 Data: <&#216;W m&#246;           > D8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020983BDDAC0, 16 bytes long.
 Data: <P  m&#246;           > 50 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020983BDDC50, 16 bytes long.
 Data: <0  m&#246;           > 30 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020983BDE0B0, 16 bytes long.
 Data: <&#224;  m&#246;           > E0 02 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020983BDD7F0, 16 bytes long.
 Data: <   m&#246;           > 10 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020983BDD5C0, 16 bytes long.
 Data: <p  m&#246;           > 70 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020983BDD610, 16 bytes long.
 Data: < &#192; m&#246;           > 18 C0 10 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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