Task 38601131

Name PTP1B_A10_A11_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND8026_0
Workunit 31555755
Created 9 Apr 2026, 10:46:37 UTC
Sent 9 Apr 2026, 10:46:58 UTC
Report deadline 14 Apr 2026, 10:46:58 UTC
Received 9 Apr 2026, 12:41:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 53 min 1 sec
CPU time 1 hours 53 min 1 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 657.54 MB
Peak swap size 13.20 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
12:49:27 (7112): wrapper (7.9.26016): starting
12:49:27 (7112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A11_0.pdb
QB_A10_A11_0.xml
QB_A10_A11.inpcrd
QB_A10_A11_input.yaml
QB_A10_A11.pdb
QB_A10_A11.prmtop
QB_A10_A11_sys.xml
run.bat
run.sh
12:49:28 (7112): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:49:28 (7112): 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\6\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\6\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
14:41:05 (7112): C:/Windows/system32/cmd.exe exited; CPU time 6781.296875
14:41:05 (7112): 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: 103070075 bytes.
Dumping objects ->
{3835629} normal block at 0x0000020FB99B63D0, 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 0x0000020FB99B6360, 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 0x0000020FB99B62F0, 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 0x0000020FB99B6210, 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 0x0000020FB99B64B0, 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 0x0000020FBB7E95B0, 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 0x0000020FBB7FE600, 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 0x0000020FB99ADB30, 8 bytes long.
 Data: <  &#230;&#185;    > 00 00 E6 B9 0F 02 00 00 
{3834716} normal block at 0x0000020FBB7FE290, 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 0x0000020FB99AD0E0, 8 bytes long.
 Data: <&#224;&#234;&#168;&#185;    > E0 EA A8 B9 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020FB99A0C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020FB99A1A10, 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 0x0000020FB99B5210, 16 bytes long.
 Data: <&#232;_&#155;&#185;            > E8 5F 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020FB99B4D10, 16 bytes long.
 Data: <&#192;_&#155;&#185;            > C0 5F 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020FB99B0620, 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 0x0000020FB99B4CC0, 16 bytes long.
 Data: < _&#155;&#185;            > 98 5F 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020FB99B5670, 16 bytes long.
 Data: <p_&#155;&#185;            > 70 5F 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020FB99B5120, 16 bytes long.
 Data: <H_&#155;&#185;            > 48 5F 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020FB99B4E00, 16 bytes long.
 Data: < _&#155;&#185;            > 20 5F 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020FB99B6750, 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 0x0000020FB99B5580, 16 bytes long.
 Data: < &#251; &#185;            > 88 FB 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020FB99B0B00, 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 0x0000020FB99B54E0, 16 bytes long.
 Data: <`&#251; &#185;            > 60 FB 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020FB99B4C70, 16 bytes long.
 Data: <8&#251; &#185;            > 38 FB 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020FB99B4FE0, 16 bytes long.
 Data: < &#251; &#185;            > 10 FB 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020FB99B50D0, 16 bytes long.
 Data: <&#232;&#250; &#185;            > E8 FA 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020FB99B56C0, 16 bytes long.
 Data: <&#192;&#250; &#185;            > C0 FA 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020FB99B51C0, 16 bytes long.
 Data: < &#250; &#185;            > 98 FA 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020FB99B0E00, 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 0x0000020FB99B5350, 16 bytes long.
 Data: <p&#250; &#185;            > 70 FA 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020FB999FA70, 320 bytes long.
 Data: <PS&#155;&#185;      &#155;&#185;    > 50 53 9B B9 0F 02 00 00 00 0E 9B B9 0F 02 00 00 
{273} normal block at 0x0000020FB99B4A40, 16 bytes long.
 Data: < _&#155;&#185;            > 00 5F 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020FB99B5490, 16 bytes long.
 Data: <&#216;^&#155;&#185;            > D8 5E 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020FB99B07A0, 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 0x0000020FB99B5620, 16 bytes long.
 Data: <&#176;^&#155;&#185;            > B0 5E 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020FB99B09E0, 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 0x0000020FB99B4C20, 16 bytes long.
 Data: <&#248;]&#155;&#185;            > F8 5D 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020FB99B4F90, 16 bytes long.
 Data: <&#208;]&#155;&#185;            > D0 5D 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020FB99B4F40, 16 bytes long.
 Data: <&#168;]&#155;&#185;            > A8 5D 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020FB99B53F0, 16 bytes long.
 Data: < ]&#155;&#185;            > 80 5D 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020FB99B5800, 16 bytes long.
 Data: <X]&#155;&#185;            > 58 5D 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020FB99B4EF0, 16 bytes long.
 Data: <0]&#155;&#185;            > 30 5D 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020FB99B4BD0, 16 bytes long.
 Data: < &#200; &#185;            > 20 C8 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020FB999C820, 40 bytes long.
 Data: <&#208;K&#155;&#185;    &#176;&#149;~&#187;    > D0 4B 9B B9 0F 02 00 00 B0 95 7E BB 0F 02 00 00 
{259} normal block at 0x0000020FB99B5030, 16 bytes long.
 Data: < ]&#155;&#185;            > 10 5D 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020FB99B4B30, 16 bytes long.
 Data: <&#232;\&#155;&#185;            > E8 5C 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020FB99B0DA0, 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 0x0000020FB99B5080, 16 bytes long.
 Data: <&#192;\&#155;&#185;            > C0 5C 9B B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020FB99B5CC0, 992 bytes long.
 Data: < P&#155;&#185;    &#160; &#155;&#185;    > 80 50 9B B9 0F 02 00 00 A0 0D 9B B9 0F 02 00 00 
{91} normal block at 0x0000020FB99B0CE0, 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 0x0000020FB99AD9A0, 16 bytes long.
 Data: <p&#221; &#185;            > 70 DD 99 B9 0F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020FB999DD70, 40 bytes long.
 Data: <&#160;&#217;&#154;&#185;    &#224; &#155;&#185;    > A0 D9 9A B9 0F 02 00 00 E0 0C 9B B9 0F 02 00 00 
{68} normal block at 0x0000020FB99AD180, 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 0x0000020FB99AD810, 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 0x0000020FB99AD630, 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 0x0000020FB99AD3B0, 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 0x0000020FB99AD090, 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 0x0000020FB99ADA40, 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 0x0000020FB99AD5E0, 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 0x0000020FB99AD130, 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 0x0000020FB99ADD10, 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 0x0000020FB99AD360, 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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