Task 38600819

Name PTP1B_A11_A19_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND1637_1
Workunit 31555464
Created 9 Apr 2026, 7:35:44 UTC
Sent 9 Apr 2026, 7:35:59 UTC
Report deadline 14 Apr 2026, 7:35:59 UTC
Received 9 Apr 2026, 11:51:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630442
Run time 3 hours 59 min 41 sec
CPU time 3 hours 59 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,577.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 628.02 MB
Peak swap size 9.64 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:51:05 (26016): wrapper (7.9.26016): starting
09:51:05 (26016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A19_0.pdb
QB_A11_A19_0.xml
QB_A11_A19.inpcrd
QB_A11_A19_input.yaml
QB_A11_A19.pdb
QB_A11_A19.prmtop
QB_A11_A19_sys.xml
run.bat
run.sh
09:51:06 (26016): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:51:06 (26016): 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
13:50:09 (26016): C:/Windows/system32/cmd.exe exited; CPU time 14368.765625
13:50:09 (26016): 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: 250696343 bytes.
Dumping objects ->
{3835473} normal block at 0x000002ABF83E45D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835462} normal block at 0x000002ABF83E5130, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x000002ABF66C6D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835440} normal block at 0x000002ABF66C7030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000002ABF66C6C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835398} normal block at 0x000002ABF835AC50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835387} normal block at 0x000002ABF83709E0, 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) : {3835384} normal block at 0x000002ABF66BF180, 8 bytes long.
 Data: <  &#184;&#246;&#171;   > 00 00 B8 F6 AB 02 00 00 
{3834659} normal block at 0x000002ABF83701A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002ABF66BFD10, 8 bytes long.
 Data: < r;&#248;&#171;   > 10 72 3B F8 AB 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002ABF66B4340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002ABF66B10D0, 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 0x000002ABF66C7C90, 16 bytes long.
 Data: <x&#133;l&#246;&#171;           > 78 85 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002ABF66C80F0, 16 bytes long.
 Data: <P&#133;l&#246;&#171;           > 50 85 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002ABF66C2B00, 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 0x000002ABF66C7BA0, 16 bytes long.
 Data: <(&#133;l&#246;&#171;           > 28 85 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002ABF66C7510, 16 bytes long.
 Data: < &#133;l&#246;&#171;           > 00 85 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002ABF66C75B0, 16 bytes long.
 Data: <&#216;&#132;l&#246;&#171;           > D8 84 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002ABF66C7470, 16 bytes long.
 Data: <&#176;&#132;l&#246;&#171;           > B0 84 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002ABF66C6F50, 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 0x000002ABF66C80A0, 16 bytes long.
 Data: < !k&#246;&#171;           > 18 21 6B F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002ABF66C3160, 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 0x000002ABF66C79C0, 16 bytes long.
 Data: <&#240; k&#246;&#171;           > F0 20 6B F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002ABF66C7D30, 16 bytes long.
 Data: <&#200; k&#246;&#171;           > C8 20 6B F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002ABF66C7830, 16 bytes long.
 Data: <&#160; k&#246;&#171;           > A0 20 6B F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002ABF66C7A10, 16 bytes long.
 Data: <x k&#246;&#171;           > 78 20 6B F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002ABF66C7BF0, 16 bytes long.
 Data: <P k&#246;&#171;           > 50 20 6B F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002ABF66C7CE0, 16 bytes long.
 Data: <( k&#246;&#171;           > 28 20 6B F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002ABF66C39A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002ABF66C7D80, 16 bytes long.
 Data: <  k&#246;&#171;           > 00 20 6B F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002ABF66B2000, 320 bytes long.
 Data: < }l&#246;&#171;   &#160;9l&#246;&#171;   > 80 7D 6C F6 AB 02 00 00 A0 39 6C F6 AB 02 00 00 
{276} normal block at 0x000002ABF66C8050, 16 bytes long.
 Data: < &#132;l&#246;&#171;           > 90 84 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002ABF66C76F0, 16 bytes long.
 Data: <h&#132;l&#246;&#171;           > 68 84 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002ABF66C32E0, 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 0x000002ABF66C8000, 16 bytes long.
 Data: <@&#132;l&#246;&#171;           > 40 84 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002ABF66C3040, 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 0x000002ABF66C7A60, 16 bytes long.
 Data: < &#131;l&#246;&#171;           > 88 83 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002ABF66C7FB0, 16 bytes long.
 Data: <`&#131;l&#246;&#171;           > 60 83 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002ABF66C7B50, 16 bytes long.
 Data: <8&#131;l&#246;&#171;           > 38 83 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002ABF66C7B00, 16 bytes long.
 Data: < &#131;l&#246;&#171;           > 10 83 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002ABF66C7E70, 16 bytes long.
 Data: <&#232;&#130;l&#246;&#171;           > E8 82 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002ABF66C7F60, 16 bytes long.
 Data: <&#192;&#130;l&#246;&#171;           > C0 82 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002ABF66C7E20, 16 bytes long.
 Data: <&#176;ll&#246;&#171;           > B0 6C 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002ABF66C6CB0, 40 bytes long.
 Data: < ~l&#246;&#171;   P&#172;5&#248;&#171;   > 20 7E 6C F6 AB 02 00 00 50 AC 35 F8 AB 02 00 00 
{262} normal block at 0x000002ABF66C77E0, 16 bytes long.
 Data: <&#160;&#130;l&#246;&#171;           > A0 82 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002ABF66C7C40, 16 bytes long.
 Data: <x&#130;l&#246;&#171;           > 78 82 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002ABF66C3820, 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 0x000002ABF66C7F10, 16 bytes long.
 Data: <P&#130;l&#246;&#171;           > 50 82 6C F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002ABF66C8250, 992 bytes long.
 Data: <  l&#246;&#171;    8l&#246;&#171;   > 10 7F 6C F6 AB 02 00 00 20 38 6C F6 AB 02 00 00 
{94} normal block at 0x000002ABF66C2FE0, 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 0x000002ABF66BF400, 16 bytes long.
 Data: <p&#195;j&#246;&#171;           > 70 C3 6A F6 AB 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002ABF66AC370, 40 bytes long.
 Data: < &#244;k&#246;&#171;   &#224;/l&#246;&#171;   > 00 F4 6B F6 AB 02 00 00 E0 2F 6C F6 AB 02 00 00 
{71} normal block at 0x000002ABF66BFD60, 16 bytes long.
 Data: < &#234;&#187; &#246;           > 80 EA BB 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002ABF66BF9A0, 16 bytes long.
 Data: <@&#233;&#187; &#246;           > 40 E9 BB 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002ABF66BF0E0, 16 bytes long.
 Data: <&#248;W&#184; &#246;           > F8 57 B8 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002ABF66BF4A0, 16 bytes long.
 Data: <&#216;W&#184; &#246;           > D8 57 B8 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002ABF66BF950, 16 bytes long.
 Data: <P &#184; &#246;           > 50 04 B8 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002ABF66BFC20, 16 bytes long.
 Data: <0 &#184; &#246;           > 30 04 B8 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002ABF66BF220, 16 bytes long.
 Data: <&#224; &#184; &#246;           > E0 02 B8 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002ABF66BF540, 16 bytes long.
 Data: <  &#184; &#246;           > 10 04 B8 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002ABF66BF1D0, 16 bytes long.
 Data: <p &#184; &#246;           > 70 04 B8 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002ABF66BEFF0, 16 bytes long.
 Data: < &#192;&#182; &#246;           > 18 C0 B6 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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