Task 38600383

Name PTP1B_A20_A04_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND7851_0
Workunit 31555120
Created 9 Apr 2026, 3:09:54 UTC
Sent 9 Apr 2026, 3:09:56 UTC
Report deadline 14 Apr 2026, 3:09:56 UTC
Received 9 Apr 2026, 5:04:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 52 min 7 sec
CPU time 1 hours 52 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.25 MB
Peak swap size 13.20 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
05:13:05 (24216): wrapper (7.9.26016): starting
05:13:05 (24216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
05:13:06 (24216): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:13:06 (24216): 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\8\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\8\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
07:04:06 (24216): C:/Windows/system32/cmd.exe exited; CPU time 6727.421875
07:04:06 (24216): 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: 100950031 bytes.
Dumping objects ->
{3835629} normal block at 0x00000140DF7561A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x00000140DF756440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x00000140DF756600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x00000140DF756590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x00000140DF756670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x00000140E1563FB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x00000140E157E970, 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) : {3835540} normal block at 0x00000140DF74D040, 8 bytes long.
 Data: <  &#192;&#223;@   > 00 00 C0 DF 40 01 00 00 
{3834716} normal block at 0x00000140E157EB80, 102 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 0x00000140DF74D130, 8 bytes long.
 Data: <&#224;&#234;&#130;&#223;@   > E0 EA 82 DF 40 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000140DF740E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000140DF7420D0, 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 0x00000140DF754C70, 16 bytes long.
 Data: <&#232;_u&#223;@           > E8 5F 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000140DF755030, 16 bytes long.
 Data: <&#192;_u&#223;@           > C0 5F 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000140DF750F80, 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 0x00000140DF754FE0, 16 bytes long.
 Data: < _u&#223;@           > 98 5F 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000140DF754C20, 16 bytes long.
 Data: <p_u&#223;@           > 70 5F 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000140DF755850, 16 bytes long.
 Data: <H_u&#223;@           > 48 5F 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000140DF754BD0, 16 bytes long.
 Data: < _u&#223;@           > 20 5F 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000140DF756360, 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 0x00000140DF754A90, 16 bytes long.
 Data: < &#251;s&#223;@           > 88 FB 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000140DF750980, 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 0x00000140DF754F90, 16 bytes long.
 Data: <`&#251;s&#223;@           > 60 FB 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000140DF754A40, 16 bytes long.
 Data: <8&#251;s&#223;@           > 38 FB 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000140DF755710, 16 bytes long.
 Data: < &#251;s&#223;@           > 10 FB 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000140DF755580, 16 bytes long.
 Data: <&#232;&#250;s&#223;@           > E8 FA 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000140DF755120, 16 bytes long.
 Data: <&#192;&#250;s&#223;@           > C0 FA 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000140DF7552B0, 16 bytes long.
 Data: < &#250;s&#223;@           > 98 FA 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000140DF750EC0, 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 0x00000140DF754AE0, 16 bytes long.
 Data: <p&#250;s&#223;@           > 70 FA 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000140DF73FA70, 320 bytes long.
 Data: <&#224;Ju&#223;@   &#192; u&#223;@   > E0 4A 75 DF 40 01 00 00 C0 0E 75 DF 40 01 00 00 
{273} normal block at 0x00000140DF755530, 16 bytes long.
 Data: < _u&#223;@           > 00 5F 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000140DF7554E0, 16 bytes long.
 Data: <&#216;^u&#223;@           > D8 5E 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000140DF750C80, 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 0x00000140DF754EF0, 16 bytes long.
 Data: <&#176;^u&#223;@           > B0 5E 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000140DF750E00, 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 0x00000140DF754EA0, 16 bytes long.
 Data: <&#248;]u&#223;@           > F8 5D 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000140DF755490, 16 bytes long.
 Data: <&#208;]u&#223;@           > D0 5D 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000140DF7549F0, 16 bytes long.
 Data: <&#168;]u&#223;@           > A8 5D 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000140DF7553A0, 16 bytes long.
 Data: < ]u&#223;@           > 80 5D 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000140DF754E50, 16 bytes long.
 Data: <X]u&#223;@           > 58 5D 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000140DF754D60, 16 bytes long.
 Data: <0]u&#223;@           > 30 5D 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000140DF754E00, 16 bytes long.
 Data: < &#200;s&#223;@           > 20 C8 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000140DF73C820, 40 bytes long.
 Data: < Nu&#223;@   &#176;?V&#225;@   > 00 4E 75 DF 40 01 00 00 B0 3F 56 E1 40 01 00 00 
{259} normal block at 0x00000140DF755210, 16 bytes long.
 Data: < ]u&#223;@           > 10 5D 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000140DF755440, 16 bytes long.
 Data: <&#232;\u&#223;@           > E8 5C 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000140DF750DA0, 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 0x00000140DF7557B0, 16 bytes long.
 Data: <&#192;\u&#223;@           > C0 5C 75 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000140DF755CC0, 992 bytes long.
 Data: <&#176;Wu&#223;@   &#160; u&#223;@   > B0 57 75 DF 40 01 00 00 A0 0D 75 DF 40 01 00 00 
{91} normal block at 0x00000140DF751040, 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 0x00000140DF74D4A0, 16 bytes long.
 Data: <@&#217;s&#223;@           > 40 D9 73 DF 40 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000140DF73D940, 40 bytes long.
 Data: <&#160;&#212;t&#223;@   @ u&#223;@   > A0 D4 74 DF 40 01 00 00 40 10 75 DF 40 01 00 00 
{68} normal block at 0x00000140DF74D450, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000140DF74D400, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000140DF74D590, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000140DF74D7C0, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000140DF74DD60, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000140DF74DE00, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000140DF74D0E0, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000140DF74CF00, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000140DF74D180, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000140DF74D310, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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