Task 38613211

Name PTP1B_A10_A22_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND4604_0
Workunit 31565730
Created 16 Apr 2026, 17:10:18 UTC
Sent 16 Apr 2026, 17:10:20 UTC
Report deadline 21 Apr 2026, 17:10:20 UTC
Received 17 Apr 2026, 10:13:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605003
Run time 3 hours 36 min 53 sec
CPU time 3 hours 34 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 627.09 MB
Peak swap size 12.87 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:44:42 (17980): wrapper (7.9.26016): starting
07:44:42 (17980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A22_0.pdb
QB_A10_A22_0.xml
QB_A10_A22.inpcrd
QB_A10_A22_input.yaml
QB_A10_A22.pdb
QB_A10_A22.prmtop
QB_A10_A22_sys.xml
run.bat
run.sh
07:44:43 (17980): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:44:43 (17980): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
12:12:04 (17980): C:/Windows/system32/cmd.exe exited; CPU time 12880.593750
12:12:04 (17980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 491581607 bytes.
Dumping objects ->
{3835648} normal block at 0x0000021C7A774940, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835637} normal block at 0x0000021C7C646950, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835626} normal block at 0x0000021C7C647010, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835615} normal block at 0x0000021C7C646D10, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835604} normal block at 0x0000021C7C646DD0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835573} normal block at 0x0000021C7A7748D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835562} normal block at 0x0000021C7A7D9E60, 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 0x0000021C7A76DC50, 8 bytes long.
 Data: <  &#200;z    > 00 00 C8 7A 1C 02 00 00 
{3834731} normal block at 0x0000021C7A7DA340, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000021C7A76D430, 8 bytes long.
 Data: <p&#215;uz    > 70 D7 75 7A 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021C7A7616A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021C7A761D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000021C7A775DE0, 16 bytes long.
 Data: <xfwz            > 78 66 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021C7A775890, 16 bytes long.
 Data: <Pfwz            > 50 66 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021C7A771340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000021C7A7759D0, 16 bytes long.
 Data: <(fwz            > 28 66 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021C7A7757F0, 16 bytes long.
 Data: < fwz            > 00 66 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021C7A7754D0, 16 bytes long.
 Data: <&#216;ewz            > D8 65 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C7A775CF0, 16 bytes long.
 Data: <&#176;ewz            > B0 65 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021C7A7747F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000021C7A7762E0, 16 bytes long.
 Data: <&#200;&#242;uz            > C8 F2 75 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C7A771040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000021C7A775D90, 16 bytes long.
 Data: <&#160;&#242;uz            > A0 F2 75 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C7A776100, 16 bytes long.
 Data: <x&#242;uz            > 78 F2 75 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C7A775390, 16 bytes long.
 Data: <P&#242;uz            > 50 F2 75 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C7A775C50, 16 bytes long.
 Data: <(&#242;uz            > 28 F2 75 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021C7A775930, 16 bytes long.
 Data: < &#242;uz            > 00 F2 75 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C7A7756B0, 16 bytes long.
 Data: <&#216;&#241;uz            > D8 F1 75 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C7A770E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021C7A776060, 16 bytes long.
 Data: <&#176;&#241;uz            > B0 F1 75 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C7A75F1B0, 320 bytes long.
 Data: <``wz    ` wz    > 60 60 77 7A 1C 02 00 00 60 0E 77 7A 1C 02 00 00 
{279} normal block at 0x0000021C7A775D40, 16 bytes long.
 Data: < ewz            > 90 65 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C7A7757A0, 16 bytes long.
 Data: <hewz            > 68 65 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C7A770E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000021C7A7758E0, 16 bytes long.
 Data: <@ewz            > 40 65 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C7A771640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000021C7A775F20, 16 bytes long.
 Data: < dwz            > 88 64 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C7A775E80, 16 bytes long.
 Data: <`dwz            > 60 64 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C7A7760B0, 16 bytes long.
 Data: <8dwz            > 38 64 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C7A775B60, 16 bytes long.
 Data: < dwz            > 10 64 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C7A7761F0, 16 bytes long.
 Data: <&#232;cwz            > E8 63 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021C7A775A70, 16 bytes long.
 Data: <&#192;cwz            > C0 63 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C7A775CA0, 16 bytes long.
 Data: < Nwz            > 80 4E 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C7A774E80, 40 bytes long.
 Data: <&#160;\wz    &#208;Hwz    > A0 5C 77 7A 1C 02 00 00 D0 48 77 7A 1C 02 00 00 
{265} normal block at 0x0000021C7A775BB0, 16 bytes long.
 Data: <&#160;cwz            > A0 63 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C7A775980, 16 bytes long.
 Data: <xcwz            > 78 63 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C7A770B00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000021C7A775A20, 16 bytes long.
 Data: <Pcwz            > 50 63 77 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C7A776350, 992 bytes long.
 Data: < Zwz      wz    > 20 5A 77 7A 1C 02 00 00 00 0B 77 7A 1C 02 00 00 
{97} normal block at 0x0000021C7A7709E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000021C7A76D110, 16 bytes long.
 Data: <`&#229;uz            > 60 E5 75 7A 1C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021C7A75E560, 40 bytes long.
 Data: < &#209;vz    &#224;	wz    > 10 D1 76 7A 1C 02 00 00 E0 09 77 7A 1C 02 00 00 
{74} normal block at 0x0000021C7A76D3E0, 16 bytes long.
 Data: < &#234;r&#198;&#247;           > 80 EA 72 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021C7A76D2A0, 16 bytes long.
 Data: <@&#233;r&#198;&#247;           > 40 E9 72 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021C7A76CF80, 16 bytes long.
 Data: <&#248;Wo&#198;&#247;           > F8 57 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021C7A76D7A0, 16 bytes long.
 Data: <&#216;Wo&#198;&#247;           > D8 57 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021C7A76D660, 16 bytes long.
 Data: <P o&#198;&#247;           > 50 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021C7A76D8E0, 16 bytes long.
 Data: <0 o&#198;&#247;           > 30 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C7A76D7F0, 16 bytes long.
 Data: <&#224; o&#198;&#247;           > E0 02 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C7A76D5C0, 16 bytes long.
 Data: <  o&#198;&#247;           > 10 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C7A76D520, 16 bytes long.
 Data: <p o&#198;&#247;           > 70 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C7A76D700, 16 bytes long.
 Data: < &#192;m&#198;&#247;           > 18 C0 6D C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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