Task 38598308

Name PTP1B_A01_A07_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND6671_3
Workunit 31553428
Created 8 Apr 2026, 9:20:53 UTC
Sent 8 Apr 2026, 9:22:08 UTC
Report deadline 13 Apr 2026, 9:22:08 UTC
Received 10 Apr 2026, 13:00:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643393
Run time 2 hours 12 min 25 sec
CPU time 2 hours 12 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 558.80 MB
Peak swap size 3.71 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:49:55 (7888): wrapper (7.9.26016): starting
12:49:55 (7888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
12:49:56 (7888): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:49:56 (7888): 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
14:59:45 (7888): C:/Windows/system32/cmd.exe exited; CPU time 7945.203125
14:59:45 (7888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 93530015 bytes.
Dumping objects ->
{3835224} normal block at 0x00000212E2A4B970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x00000212E2A4B430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x00000212E2A4B3C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x00000212E2A4AC50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000212E2A4B660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x00000212E29EAD40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x00000212E28FDB20, 141 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) : {3835135} normal block at 0x00000212E0E57CD0, 8 bytes long.
 Data: <   &#226;    > 00 00 90 E2 12 02 00 00 
{3834537} normal block at 0x00000212E28FDBF0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000212E0E57BE0, 8 bytes long.
 Data: <0&#233; &#226;    > 30 E9 8F E2 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000212E0E604B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000212E0E5B8F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000212E0E619A0, 16 bytes long.
 Data: <X+&#230;&#224;            > 58 2B E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000212E0E61900, 16 bytes long.
 Data: <0+&#230;&#224;            > 30 2B E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000212E0E5A7B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000212E0E618B0, 16 bytes long.
 Data: < +&#230;&#224;            > 08 2B E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000212E0E61860, 16 bytes long.
 Data: <&#224;*&#230;&#224;            > E0 2A E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000212E0E61810, 16 bytes long.
 Data: <&#184;*&#230;&#224;            > B8 2A E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000212E0E61EF0, 16 bytes long.
 Data: < *&#230;&#224;            > 90 2A E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000212E0E5C260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000212E0E617C0, 16 bytes long.
 Data: < &#184;&#229;&#224;            > 88 B8 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000212E0E5A810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000212E0E61720, 16 bytes long.
 Data: <`&#184;&#229;&#224;            > 60 B8 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000212E0E616D0, 16 bytes long.
 Data: <8&#184;&#229;&#224;            > 38 B8 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000212E0E61E00, 16 bytes long.
 Data: < &#184;&#229;&#224;            > 10 B8 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000212E0E61A40, 16 bytes long.
 Data: <&#232;&#183;&#229;&#224;            > E8 B7 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000212E0E615E0, 16 bytes long.
 Data: <&#192;&#183;&#229;&#224;            > C0 B7 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000212E0E61400, 16 bytes long.
 Data: < &#183;&#229;&#224;            > 98 B7 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000212E0E5A330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000212E0E61C20, 16 bytes long.
 Data: <p&#183;&#229;&#224;            > 70 B7 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000212E0E5B770, 320 bytes long.
 Data: <  &#230;&#224;    0&#163;&#229;&#224;    > 20 1C E6 E0 12 02 00 00 30 A3 E5 E0 12 02 00 00 
{273} normal block at 0x00000212E0E61630, 16 bytes long.
 Data: <p*&#230;&#224;            > 70 2A E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000212E0E61590, 16 bytes long.
 Data: <H*&#230;&#224;            > 48 2A E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000212E0E5A630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000212E0E619F0, 16 bytes long.
 Data: < *&#230;&#224;            > 20 2A E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000212E0E5A690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000212E0E614F0, 16 bytes long.
 Data: <h)&#230;&#224;            > 68 29 E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000212E0E62030, 16 bytes long.
 Data: <@)&#230;&#224;            > 40 29 E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000212E0E61680, 16 bytes long.
 Data: < )&#230;&#224;            > 18 29 E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000212E0E61D10, 16 bytes long.
 Data: <&#240;(&#230;&#224;            > F0 28 E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000212E0E61310, 16 bytes long.
 Data: <&#200;(&#230;&#224;            > C8 28 E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000212E0E62120, 16 bytes long.
 Data: <&#160;(&#230;&#224;            > A0 28 E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000212E0E61540, 16 bytes long.
 Data: < &#196;&#229;&#224;            > 90 C4 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000212E0E5C490, 40 bytes long.
 Data: <@ &#230;&#224;    @&#173;&#158;&#226;    > 40 15 E6 E0 12 02 00 00 40 AD 9E E2 12 02 00 00 
{259} normal block at 0x00000212E0E61770, 16 bytes long.
 Data: < (&#230;&#224;            > 80 28 E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000212E0E61360, 16 bytes long.
 Data: <X(&#230;&#224;            > 58 28 E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000212E0E5A6F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000212E0E61BD0, 16 bytes long.
 Data: <0(&#230;&#224;            > 30 28 E6 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000212E0E62830, 992 bytes long.
 Data: <&#208; &#230;&#224;    &#240;&#166;&#229;&#224;    > D0 1B E6 E0 12 02 00 00 F0 A6 E5 E0 12 02 00 00 
{91} normal block at 0x00000212E0E5AB10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000212E0E575A0, 16 bytes long.
 Data: < &#196;&#229;&#224;            > 20 C4 E5 E0 12 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000212E0E5C420, 40 bytes long.
 Data: <&#160;u&#229;&#224;     &#171;&#229;&#224;    > A0 75 E5 E0 12 02 00 00 10 AB E5 E0 12 02 00 00 
{68} normal block at 0x00000212E0E57AA0, 16 bytes long.
 Data: < &#234;I}&#246;           > 80 EA 49 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000212E0E57A00, 16 bytes long.
 Data: <@&#233;I}&#246;           > 40 E9 49 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000212E0E572D0, 16 bytes long.
 Data: <&#248;WF}&#246;           > F8 57 46 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000212E0E58090, 16 bytes long.
 Data: <&#216;WF}&#246;           > D8 57 46 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000212E0E57690, 16 bytes long.
 Data: <P F}&#246;           > 50 04 46 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000212E0E57320, 16 bytes long.
 Data: <0 F}&#246;           > 30 04 46 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000212E0E57F50, 16 bytes long.
 Data: <&#224; F}&#246;           > E0 02 46 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000212E0E57190, 16 bytes long.
 Data: <  F}&#246;           > 10 04 46 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000212E0E57550, 16 bytes long.
 Data: <p F}&#246;           > 70 04 46 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000212E0E57F00, 16 bytes long.
 Data: < &#192;D}&#246;           > 18 C0 44 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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