Task 38601150

Name PTP1B_A01_A23_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND1129_1
Workunit 31555718
Created 9 Apr 2026, 11:01:18 UTC
Sent 9 Apr 2026, 11:01:29 UTC
Report deadline 14 Apr 2026, 11:01:29 UTC
Received 9 Apr 2026, 15:38:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549546
Run time 4 hours 9 min 5 sec
CPU time 3 hours 50 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,074.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 591.87 MB
Peak swap size 5.12 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:30:19 (317548): wrapper (7.9.26016): starting
04:30:19 (317548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
04:30:21 (317548): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:30:21 (317548): 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
08:37:59 (317548): C:/Windows/system32/cmd.exe exited; CPU time 13853.906250
08:37:59 (317548): 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: 307628287 bytes.
Dumping objects ->
{3835271} normal block at 0x0000026C2693DA90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000026C24C85780, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000026C24C85710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x0000026C24C85400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000026C24C858D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x0000026C26987BB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000026C2699EE80, 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) : {3835182} normal block at 0x0000026C24C7DC90, 8 bytes long.
 Data: <   %l   > 00 00 10 25 6C 02 00 00 
{3834563} normal block at 0x0000026C2699F1F0, 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 0x0000026C24C7E000, 8 bytes long.
 Data: <&#240;G&#158;&l   > F0 47 9E 26 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026C24C70D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026C24C72310, 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 0x0000026C24C86060, 16 bytes long.
 Data: <&#200;p&#200;$l           > C8 70 C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026C24C86010, 16 bytes long.
 Data: <&#160;p&#200;$l           > A0 70 C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026C24C803A0, 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 0x0000026C24C86920, 16 bytes long.
 Data: <xp&#200;$l           > 78 70 C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026C24C86970, 16 bytes long.
 Data: <Pp&#200;$l           > 50 70 C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026C24C866A0, 16 bytes long.
 Data: <(p&#200;$l           > 28 70 C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026C24C85F20, 16 bytes long.
 Data: < p&#200;$l           > 00 70 C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026C24C85550, 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 0x0000026C24C85E80, 16 bytes long.
 Data: <H.&#199;$l           > 48 2E C7 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026C24C80760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000026C24C861F0, 16 bytes long.
 Data: < .&#199;$l           > 20 2E C7 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026C24C86B50, 16 bytes long.
 Data: <&#248;-&#199;$l           > F8 2D C7 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026C24C869C0, 16 bytes long.
 Data: <&#208;-&#199;$l           > D0 2D C7 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026C24C85FC0, 16 bytes long.
 Data: <&#168;-&#199;$l           > A8 2D C7 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026C24C86380, 16 bytes long.
 Data: < -&#199;$l           > 80 2D C7 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026C24C86240, 16 bytes long.
 Data: <X-&#199;$l           > 58 2D C7 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026C24C7FFE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000026C24C85F70, 16 bytes long.
 Data: <0-&#199;$l           > 30 2D C7 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026C24C72D30, 320 bytes long.
 Data: <p_&#200;$l   &#224;&#255;&#199;$l   > 70 5F C8 24 6C 02 00 00 E0 FF C7 24 6C 02 00 00 
{276} normal block at 0x0000026C24C85E30, 16 bytes long.
 Data: <&#224;o&#200;$l           > E0 6F C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026C24C86150, 16 bytes long.
 Data: <&#184;o&#200;$l           > B8 6F C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026C24C805E0, 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 0x0000026C24C86D30, 16 bytes long.
 Data: < o&#200;$l           > 90 6F C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026C24C7FE60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000026C24C86650, 16 bytes long.
 Data: <&#216;n&#200;$l           > D8 6E C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026C24C86CE0, 16 bytes long.
 Data: <&#176;n&#200;$l           > B0 6E C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026C24C85DE0, 16 bytes long.
 Data: < n&#200;$l           > 88 6E C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026C24C86B00, 16 bytes long.
 Data: <`n&#200;$l           > 60 6E C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026C24C86600, 16 bytes long.
 Data: <8n&#200;$l           > 38 6E C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026C24C862E0, 16 bytes long.
 Data: < n&#200;$l           > 10 6E C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026C24C86C40, 16 bytes long.
 Data: <pT&#200;$l           > 70 54 C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026C24C85470, 40 bytes long.
 Data: <@l&#200;$l   &#176;{ &l   > 40 6C C8 24 6C 02 00 00 B0 7B 98 26 6C 02 00 00 
{262} normal block at 0x0000026C24C865B0, 16 bytes long.
 Data: <&#240;m&#200;$l           > F0 6D C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026C24C86BA0, 16 bytes long.
 Data: <&#200;m&#200;$l           > C8 6D C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026C24C80220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000026C24C86290, 16 bytes long.
 Data: <&#160;m&#200;$l           > A0 6D C8 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026C24C86DA0, 992 bytes long.
 Data: < b&#200;$l     &#200;$l   > 90 62 C8 24 6C 02 00 00 20 02 C8 24 6C 02 00 00 
{94} normal block at 0x0000026C24C80340, 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 0x0000026C24C7DBF0, 16 bytes long.
 Data: <P&#215;&#198;$l           > 50 D7 C6 24 6C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026C24C6D750, 40 bytes long.
 Data: <&#240;&#219;&#199;$l   @ &#200;$l   > F0 DB C7 24 6C 02 00 00 40 03 C8 24 6C 02 00 00 
{71} normal block at 0x0000026C24C7E0F0, 16 bytes long.
 Data: < &#234;p4&#247;           > 80 EA 70 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026C24C7D920, 16 bytes long.
 Data: <@&#233;p4&#247;           > 40 E9 70 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026C24C7D8D0, 16 bytes long.
 Data: <&#248;Wm4&#247;           > F8 57 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026C24C7D830, 16 bytes long.
 Data: <&#216;Wm4&#247;           > D8 57 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026C24C7D9C0, 16 bytes long.
 Data: <P m4&#247;           > 50 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026C24C7DF60, 16 bytes long.
 Data: <0 m4&#247;           > 30 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026C24C7E3C0, 16 bytes long.
 Data: <&#224; m4&#247;           > E0 02 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026C24C7E640, 16 bytes long.
 Data: <  m4&#247;           > 10 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026C24C7E140, 16 bytes long.
 Data: <p m4&#247;           > 70 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026C24C7E410, 16 bytes long.
 Data: < &#192;k4&#247;           > 18 C0 6B 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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