Task 38600321

Name PTP1B_A01_A04_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND8850_0
Workunit 31555065
Created 9 Apr 2026, 2:20:05 UTC
Sent 9 Apr 2026, 2:20:48 UTC
Report deadline 14 Apr 2026, 2:20:48 UTC
Received 9 Apr 2026, 14:27:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621752
Run time 3 hours 11 min 9 sec
CPU time 2 hours 47 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,492.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 617.91 MB
Peak swap size 6.77 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:14:33 (179032): wrapper (7.9.26016): starting
13:14:33 (179032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A04_0.pdb
QB_A01_A04_0.xml
QB_A01_A04.inpcrd
QB_A01_A04_input.yaml
QB_A01_A04.pdb
QB_A01_A04.prmtop
QB_A01_A04_sys.xml
run.bat
run.sh
13:14:35 (179032): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:14:35 (179032): 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\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\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
16:26:11 (179032): C:/Windows/system32/cmd.exe exited; CPU time 10073.500000
16:26:11 (179032): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 261034071 bytes.
Dumping objects ->
{3835647} normal block at 0x000001BB3829A500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x000001BB3657A2F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835625} normal block at 0x000001BB3657AA60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835614} normal block at 0x000001BB3657A590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835603} normal block at 0x000001BB3657ABB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835572} normal block at 0x000001BB3829A400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835561} normal block at 0x000001BB365AF470, 140 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) : {3835558} normal block at 0x000001BB3654DEE0, 8 bytes long.
 Data: <  &#155;6&#187;   > 00 00 9B 36 BB 01 00 00 
{3834744} normal block at 0x000001BB365AFA20, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x000001BB3654E340, 8 bytes long.
 Data: <p&#224;S6&#187;   > 70 E0 53 36 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001BB36541960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001BB36542E50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001BB36557470, 16 bytes long.
 Data: <x{U6&#187;           > 78 7B 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001BB36557510, 16 bytes long.
 Data: <P{U6&#187;           > 50 7B 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BB36550240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001BB36557150, 16 bytes long.
 Data: <({U6&#187;           > 28 7B 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BB36556E30, 16 bytes long.
 Data: < {U6&#187;           > 00 7B 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BB36556CA0, 16 bytes long.
 Data: <&#216;zU6&#187;           > D8 7A 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BB36557240, 16 bytes long.
 Data: <&#176;zU6&#187;           > B0 7A 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BB365551F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001BB365576F0, 16 bytes long.
 Data: <&#200;&#251;S6&#187;           > C8 FB 53 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BB36550F60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001BB36557100, 16 bytes long.
 Data: <&#160;&#251;S6&#187;           > A0 FB 53 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BB36557790, 16 bytes long.
 Data: <x&#251;S6&#187;           > 78 FB 53 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BB36557010, 16 bytes long.
 Data: <P&#251;S6&#187;           > 50 FB 53 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BB36557380, 16 bytes long.
 Data: <(&#251;S6&#187;           > 28 FB 53 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BB36556DE0, 16 bytes long.
 Data: < &#251;S6&#187;           > 00 FB 53 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BB36556C50, 16 bytes long.
 Data: <&#216;&#250;S6&#187;           > D8 FA 53 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BB36551080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001BB36557650, 16 bytes long.
 Data: <&#176;&#250;S6&#187;           > B0 FA 53 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BB3653FAB0, 320 bytes long.
 Data: <PvU6&#187;     U6&#187;   > 50 76 55 36 BB 01 00 00 80 10 55 36 BB 01 00 00 
{282} normal block at 0x000001BB36557420, 16 bytes long.
 Data: < zU6&#187;           > 90 7A 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BB36556A20, 16 bytes long.
 Data: <hzU6&#187;           > 68 7A 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BB36550CC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001BB36556890, 16 bytes long.
 Data: <@zU6&#187;           > 40 7A 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BB36550F00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001BB36556930, 16 bytes long.
 Data: < yU6&#187;           > 88 79 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BB36557600, 16 bytes long.
 Data: <`yU6&#187;           > 60 79 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BB365572E0, 16 bytes long.
 Data: <8yU6&#187;           > 38 79 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BB365573D0, 16 bytes long.
 Data: < yU6&#187;           > 10 79 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BB36556F70, 16 bytes long.
 Data: <&#232;xU6&#187;           > E8 78 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BB36556ED0, 16 bytes long.
 Data: <&#192;xU6&#187;           > C0 78 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BB365569D0, 16 bytes long.
 Data: <&#192;OU6&#187;           > C0 4F 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BB36554FC0, 40 bytes long.
 Data: <&#208;iU6&#187;    &#164;)8&#187;   > D0 69 55 36 BB 01 00 00 00 A4 29 38 BB 01 00 00 
{268} normal block at 0x000001BB36556CF0, 16 bytes long.
 Data: <&#160;xU6&#187;           > A0 78 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BB36556C00, 16 bytes long.
 Data: <xxU6&#187;           > 78 78 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BB36550DE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001BB365570B0, 16 bytes long.
 Data: <PxU6&#187;           > 50 78 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BB36557850, 992 bytes long.
 Data: <&#176;pU6&#187;   &#224; U6&#187;   > B0 70 55 36 BB 01 00 00 E0 0D 55 36 BB 01 00 00 
{100} normal block at 0x000001BB36550BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001BB3654E890, 16 bytes long.
 Data: < NU6&#187;           > 00 4E 55 36 BB 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001BB36554E00, 40 bytes long.
 Data: < &#232;T6&#187;   &#160; U6&#187;   > 90 E8 54 36 BB 01 00 00 A0 0B 55 36 BB 01 00 00 
{77} normal block at 0x000001BB3654E840, 16 bytes long.
 Data: < &#234;&#198;	&#246;           > 80 EA C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001BB3654E980, 16 bytes long.
 Data: <@&#233;&#198;	&#246;           > 40 E9 C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001BB3654ECA0, 16 bytes long.
 Data: <&#248;W&#195;	&#246;           > F8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001BB3654E700, 16 bytes long.
 Data: <&#216;W&#195;	&#246;           > D8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001BB3654ED40, 16 bytes long.
 Data: <P &#195;	&#246;           > 50 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BB3654E7A0, 16 bytes long.
 Data: <0 &#195;	&#246;           > 30 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BB3654DF30, 16 bytes long.
 Data: <&#224; &#195;	&#246;           > E0 02 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BB3654E110, 16 bytes long.
 Data: <  &#195;	&#246;           > 10 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BB3654E0C0, 16 bytes long.
 Data: <p &#195;	&#246;           > 70 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BB3654EC00, 16 bytes long.
 Data: < &#192;&#193;	&#246;           > 18 C0 C1 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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