Task 38598495

Name PTP1B_A23_A17_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND7597_4
Workunit 31553672
Created 8 Apr 2026, 10:02:51 UTC
Sent 8 Apr 2026, 10:03:54 UTC
Report deadline 13 Apr 2026, 10:03:54 UTC
Received 9 Apr 2026, 14:05:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 472232
Run time 8 hours 59 min 35 sec
CPU time 8 hours 59 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,701.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.22 MB
Peak swap size 3.55 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>7.16.5</core_client_version>
<![CDATA[
<stderr_txt>
00:06:58 (15208): wrapper (7.9.26016): starting
00:06:58 (15208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A17_0.pdb
QB_A23_A17_0.xml
QB_A23_A17.inpcrd
QB_A23_A17_input.yaml
QB_A23_A17.pdb
QB_A23_A17.prmtop
QB_A23_A17_sys.xml
run.bat
run.sh
00:07:00 (15208): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:07:00 (15208): 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
09:03:42 (15208): C:/Windows/system32/cmd.exe exited; CPU time 32375.453125
09:03:42 (15208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 454445524 bytes.
Dumping objects ->
{3835279} normal block at 0x000002136B481830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000002136B481910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000002136B481670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x000002136B481520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000002136B481600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000002136B5AC380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000002136B5ACB30, 85 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) : {3835190} normal block at 0x0000021369A37160, 8 bytes long.
 Data: <  &#161;i    > 00 00 A1 69 13 02 00 00 
{3834550} normal block at 0x000002136B5ACEF0, 85 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 0x0000021369A37BB0, 8 bytes long.
 Data: <p&#228;Hk    > 70 E4 48 6B 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021369A40C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021369A262F0, 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 0x0000021369A426F0, 16 bytes long.
 Data: <&#168;B&#164;i            > A8 42 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021369A42150, 16 bytes long.
 Data: < B&#164;i            > 80 42 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021369A3BFF0, 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 0x0000021369A420B0, 16 bytes long.
 Data: <XB&#164;i            > 58 42 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021369A42330, 16 bytes long.
 Data: <0B&#164;i            > 30 42 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021369A423D0, 16 bytes long.
 Data: < B&#164;i            > 08 42 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021369A421F0, 16 bytes long.
 Data: <&#224;A&#164;i            > E0 41 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021369A3E3D0, 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 0x0000021369A41FC0, 16 bytes long.
 Data: < b&#162;i            > 88 62 A2 69 13 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021369A3C590, 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 0x0000021369A41C00, 16 bytes long.
 Data: <`b&#162;i            > 60 62 A2 69 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021369A42010, 16 bytes long.
 Data: <8b&#162;i            > 38 62 A2 69 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021369A41E30, 16 bytes long.
 Data: < b&#162;i            > 10 62 A2 69 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021369A422E0, 16 bytes long.
 Data: <&#232;a&#162;i            > E8 61 A2 69 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021369A42560, 16 bytes long.
 Data: <&#192;a&#162;i            > C0 61 A2 69 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021369A42B00, 16 bytes long.
 Data: < a&#162;i            > 98 61 A2 69 13 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021369A3BBD0, 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 0x0000021369A42A10, 16 bytes long.
 Data: <pa&#162;i            > 70 61 A2 69 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021369A26170, 320 bytes long.
 Data: < *&#164;i    &#208;&#187;&#163;i    > 10 2A A4 69 13 02 00 00 D0 BB A3 69 13 02 00 00 
{273} normal block at 0x0000021369A42510, 16 bytes long.
 Data: <&#192;A&#164;i            > C0 41 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021369A41D90, 16 bytes long.
 Data: < A&#164;i            > 98 41 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021369A3C2F0, 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 0x0000021369A429C0, 16 bytes long.
 Data: <pA&#164;i            > 70 41 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021369A3C170, 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 0x0000021369A42920, 16 bytes long.
 Data: <&#184;@&#164;i            > B8 40 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021369A41F70, 16 bytes long.
 Data: < @&#164;i            > 90 40 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021369A42880, 16 bytes long.
 Data: <h@&#164;i            > 68 40 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021369A42830, 16 bytes long.
 Data: <@@&#164;i            > 40 40 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021369A41D40, 16 bytes long.
 Data: < @&#164;i            > 18 40 A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021369A41ED0, 16 bytes long.
 Data: <&#240;?&#164;i            > F0 3F A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021369A42AB0, 16 bytes long.
 Data: <&#192;&#224;&#163;i            > C0 E0 A3 69 13 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021369A3E0C0, 40 bytes long.
 Data: <&#176;*&#164;i     &#195;Zk    > B0 2A A4 69 13 02 00 00 80 C3 5A 6B 13 02 00 00 
{259} normal block at 0x0000021369A428D0, 16 bytes long.
 Data: <&#208;?&#164;i            > D0 3F A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021369A41CF0, 16 bytes long.
 Data: <&#168;?&#164;i            > A8 3F A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021369A3C530, 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 0x0000021369A427E0, 16 bytes long.
 Data: < ?&#164;i            > 80 3F A4 69 13 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021369A43F80, 992 bytes long.
 Data: <&#224;'&#164;i    0&#197;&#163;i    > E0 27 A4 69 13 02 00 00 30 C5 A3 69 13 02 00 00 
{91} normal block at 0x0000021369A3C230, 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 0x0000021369A36D00, 16 bytes long.
 Data: <@&#221;&#163;i            > 40 DD A3 69 13 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000021369A3DD40, 40 bytes long.
 Data: < m&#163;i    0&#194;&#163;i    > 00 6D A3 69 13 02 00 00 30 C2 A3 69 13 02 00 00 
{68} normal block at 0x0000021369A37AC0, 16 bytes long.
 Data: < &#234;r&#156;&#246;           > 80 EA 72 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021369A37B10, 16 bytes long.
 Data: <@&#233;r&#156;&#246;           > 40 E9 72 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021369A377F0, 16 bytes long.
 Data: <&#248;Wo&#156;&#246;           > F8 57 6F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021369A37660, 16 bytes long.
 Data: <&#216;Wo&#156;&#246;           > D8 57 6F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021369A37750, 16 bytes long.
 Data: <P o&#156;&#246;           > 50 04 6F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021369A373E0, 16 bytes long.
 Data: <0 o&#156;&#246;           > 30 04 6F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021369A37430, 16 bytes long.
 Data: <&#224; o&#156;&#246;           > E0 02 6F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021369A372F0, 16 bytes long.
 Data: <  o&#156;&#246;           > 10 04 6F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021369A36C60, 16 bytes long.
 Data: <p o&#156;&#246;           > 70 04 6F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021369A37A70, 16 bytes long.
 Data: < &#192;m&#156;&#246;           > 18 C0 6D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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