Task 38685994

Name test_727-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND1308_0
Workunit 31627444
Created 28 Oct 2026, 0:05:03 UTC
Sent 28 Oct 2026, 0:05:07 UTC
Report deadline 2 Nov 2026, 0:05:07 UTC
Received 28 Oct 2026, 5:57:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 1 hours 36 min 25 sec
CPU time 1 hours 28 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,172.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.37 MB
Peak swap size 3.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:23:09 (7580): wrapper (7.9.26016): starting
05:23:09 (7580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
05:23:12 (7580): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:23:12 (7580): 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\14\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\14\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:56:11 (7580): C:/Windows/system32/cmd.exe exited; CPU time 5323.453125
06:56:11 (7580): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 62029635 bytes.
Dumping objects ->
{3835132} normal block at 0x00000202AAE90DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x00000202AAE91130, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x00000202AAE91600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x00000202AAE90F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x00000202AAE911A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x00000202AB043D10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x00000202A941DEA0, 145 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) : {3835043} normal block at 0x00000202A93C7490, 8 bytes long.
 Data: <  9&#169;    > 00 00 39 A9 02 02 00 00 
{3834495} normal block at 0x00000202A941E1E0, 145 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 0x00000202A93C6B80, 8 bytes long.
 Data: <&#176;# &#171;    > B0 23 0A AB 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000202A93D18C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000202A93B60D0, 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 0x00000202A93D2EF0, 16 bytes long.
 Data: <&#248;>=&#169;            > F8 3E 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000202A93D2E00, 16 bytes long.
 Data: <&#208;>=&#169;            > D0 3E 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202A93CB7C0, 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 0x00000202A93D31C0, 16 bytes long.
 Data: <&#168;>=&#169;            > A8 3E 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202A93D2DB0, 16 bytes long.
 Data: < >=&#169;            > 80 3E 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000202A93D2D60, 16 bytes long.
 Data: <X>=&#169;            > 58 3E 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000202A93D33A0, 16 bytes long.
 Data: <0>=&#169;            > 30 3E 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000202A93CDBA0, 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 0x00000202A93D3080, 16 bytes long.
 Data: <h`;&#169;            > 68 60 3B A9 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202A93CBE80, 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 0x00000202A93D2D10, 16 bytes long.
 Data: <@`;&#169;            > 40 60 3B A9 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202A93D3350, 16 bytes long.
 Data: < `;&#169;            > 18 60 3B A9 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000202A93D3300, 16 bytes long.
 Data: <&#240;_;&#169;            > F0 5F 3B A9 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000202A93D2CC0, 16 bytes long.
 Data: <&#200;_;&#169;            > C8 5F 3B A9 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000202A93D2E50, 16 bytes long.
 Data: <&#160;_;&#169;            > A0 5F 3B A9 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000202A93D2C20, 16 bytes long.
 Data: <x_;&#169;            > 78 5F 3B A9 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000202A93CB940, 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 0x00000202A93D2BD0, 16 bytes long.
 Data: <P_;&#169;            > 50 5F 3B A9 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000202A93B5F50, 320 bytes long.
 Data: <&#208;+=&#169;    @&#185;<&#169;    > D0 2B 3D A9 02 02 00 00 40 B9 3C A9 02 02 00 00 
{273} normal block at 0x00000202A93D2B80, 16 bytes long.
 Data: < >=&#169;            > 10 3E 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000202A93D33F0, 16 bytes long.
 Data: <&#232;==&#169;            > E8 3D 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000202A93CBD60, 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 0x00000202A93D2F40, 16 bytes long.
 Data: <&#192;==&#169;            > C0 3D 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202A93CC480, 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 0x00000202A93D2B30, 16 bytes long.
 Data: < ==&#169;            > 08 3D 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000202A93D2AE0, 16 bytes long.
 Data: <&#224;<=&#169;            > E0 3C 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000202A93D3620, 16 bytes long.
 Data: <&#184;<=&#169;            > B8 3C 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000202A93D2C70, 16 bytes long.
 Data: < <=&#169;            > 90 3C 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000202A93D2A40, 16 bytes long.
 Data: <h<=&#169;            > 68 3C 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000202A93D35D0, 16 bytes long.
 Data: <@<=&#169;            > 40 3C 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000202A93D3530, 16 bytes long.
 Data: <`&#214;<&#169;            > 60 D6 3C A9 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202A93CD660, 40 bytes long.
 Data: <05=&#169;     = &#171;    > 30 35 3D A9 02 02 00 00 10 3D 04 AB 02 02 00 00 
{259} normal block at 0x00000202A93D2950, 16 bytes long.
 Data: < <=&#169;            > 20 3C 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000202A93D32B0, 16 bytes long.
 Data: <&#248;;=&#169;            > F8 3B 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000202A93CB820, 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 0x00000202A93D28B0, 16 bytes long.
 Data: <&#208;;=&#169;            > D0 3B 3D A9 02 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000202A93D3BD0, 992 bytes long.
 Data: <&#176;(=&#169;     &#184;<&#169;    > B0 28 3D A9 02 02 00 00 20 B8 3C A9 02 02 00 00 
{91} normal block at 0x00000202A93CBAC0, 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 0x00000202A93C7580, 16 bytes long.
 Data: <&#176;&#215;<&#169;            > B0 D7 3C A9 02 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000202A93CD7B0, 40 bytes long.
 Data: < u<&#169;    &#192;&#186;<&#169;    > 80 75 3C A9 02 02 00 00 C0 BA 3C A9 02 02 00 00 
{68} normal block at 0x00000202A93C73F0, 16 bytes long.
 Data: < &#234;Jd&#247;           > 80 EA 4A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000202A93C6C20, 16 bytes long.
 Data: <@&#233;Jd&#247;           > 40 E9 4A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000202A93C7350, 16 bytes long.
 Data: <&#248;WGd&#247;           > F8 57 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000202A93C6C70, 16 bytes long.
 Data: <&#216;WGd&#247;           > D8 57 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000202A93C7850, 16 bytes long.
 Data: <P Gd&#247;           > 50 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000202A93C7800, 16 bytes long.
 Data: <0 Gd&#247;           > 30 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000202A93C7300, 16 bytes long.
 Data: <&#224; Gd&#247;           > E0 02 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000202A93C70D0, 16 bytes long.
 Data: <  Gd&#247;           > 10 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000202A93C69F0, 16 bytes long.
 Data: <p Gd&#247;           > 70 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000202A93C6B30, 16 bytes long.
 Data: < &#192;Ed&#247;           > 18 C0 45 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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