Task 38676364

Name test_832-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND9666_0
Workunit 31618285
Created 26 Oct 2026, 11:06:10 UTC
Sent 26 Oct 2026, 11:06:16 UTC
Report deadline 31 Oct 2026, 11:06:16 UTC
Received 26 Oct 2026, 11:36:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575233
Run time 29 min 31 sec
CPU time 27 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,247.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.41 MB
Peak swap size 9.79 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:08:09 (63940): wrapper (7.9.26016): starting
12:08:09 (63940): 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
12:08:11 (63940): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:11 (63940): 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 'D:\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 'D:\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:36:11 (63940): C:/Windows/system32/cmd.exe exited; CPU time 1650.656250
12:36:11 (63940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 37397147 bytes.
Dumping objects ->
{3835278} normal block at 0x000001F6634B7830, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001F6634B7D00, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001F6633E51F0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000001F6633E5180, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001F6633E56C0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000001F66511A800, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835190} normal block at 0x000001F6633DB150, 8 bytes long.
 Data: <  &#147;c&#246;   > 00 00 93 63 F6 01 00 00 
{3833975} normal block at 0x000001F6633DB740, 8 bytes long.
 Data: < F e&#246;   > 00 46 17 65 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001F6633E1DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F6633D6E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001F6633E5F60, 16 bytes long.
 Data: <Xq>c&#246;           > 58 71 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F6633E65F0, 16 bytes long.
 Data: <0q>c&#246;           > 30 71 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F6633DF2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001F6633E68C0, 16 bytes long.
 Data: < q>c&#246;           > 08 71 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F6633E5EC0, 16 bytes long.
 Data: <&#224;p>c&#246;           > E0 70 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F6633E6410, 16 bytes long.
 Data: <&#184;p>c&#246;           > B8 70 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F6633E6820, 16 bytes long.
 Data: < p>c&#246;           > 90 70 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F6633E50A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001F6633E61E0, 16 bytes long.
 Data: <x&#249;<c&#246;           > 78 F9 3C 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F6633DEAF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001F6633E63C0, 16 bytes long.
 Data: <P&#249;<c&#246;           > 50 F9 3C 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F6633E5E70, 16 bytes long.
 Data: <(&#249;<c&#246;           > 28 F9 3C 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F6633E6500, 16 bytes long.
 Data: < &#249;<c&#246;           > 00 F9 3C 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F6633E6D70, 16 bytes long.
 Data: <&#216;&#248;<c&#246;           > D8 F8 3C 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F6633E6D20, 16 bytes long.
 Data: <&#176;&#248;<c&#246;           > B0 F8 3C 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F6633E6C80, 16 bytes long.
 Data: < &#248;<c&#246;           > 88 F8 3C 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F6633DF450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001F6633E64B0, 16 bytes long.
 Data: <`&#248;<c&#246;           > 60 F8 3C 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F6633CF860, 320 bytes long.
 Data: <&#176;d>c&#246;   P&#244;=c&#246;   > B0 64 3E 63 F6 01 00 00 50 F4 3D 63 F6 01 00 00 
{283} normal block at 0x000001F6633E6C30, 16 bytes long.
 Data: <pp>c&#246;           > 70 70 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F6633E6960, 16 bytes long.
 Data: <Hp>c&#246;           > 48 70 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F6633DF090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001F6633E6A00, 16 bytes long.
 Data: < p>c&#246;           > 20 70 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F6633DED30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001F6633E6730, 16 bytes long.
 Data: <ho>c&#246;           > 68 6F 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F6633E6370, 16 bytes long.
 Data: <@o>c&#246;           > 40 6F 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F6633E6B90, 16 bytes long.
 Data: < o>c&#246;           > 18 6F 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F6633E6B40, 16 bytes long.
 Data: <&#240;n>c&#246;           > F0 6E 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F6633E6690, 16 bytes long.
 Data: <&#200;n>c&#246;           > C8 6E 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F6633E6BE0, 16 bytes long.
 Data: <&#160;n>c&#246;           > A0 6E 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F6633E6DC0, 16 bytes long.
 Data: <0P>c&#246;           > 30 50 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F6633E5030, 40 bytes long.
 Data: <&#192;m>c&#246;    &#168; e&#246;   > C0 6D 3E 63 F6 01 00 00 00 A8 11 65 F6 01 00 00 
{269} normal block at 0x000001F6633E5F10, 16 bytes long.
 Data: < n>c&#246;           > 80 6E 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F6633E6780, 16 bytes long.
 Data: <Xn>c&#246;           > 58 6E 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F6633DEBB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001F6633E6A50, 16 bytes long.
 Data: <0n>c&#246;           > 30 6E 3E 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F6633E6E30, 992 bytes long.
 Data: <Pj>c&#246;   &#176;&#235;=c&#246;   > 50 6A 3E 63 F6 01 00 00 B0 EB 3D 63 F6 01 00 00 
{101} normal block at 0x000001F6633DF510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001F6633DA930, 16 bytes long.
 Data: <0&#200;<c&#246;           > 30 C8 3C 63 F6 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001F6633CC830, 40 bytes long.
 Data: <0&#169;=c&#246;    &#245;=c&#246;   > 30 A9 3D 63 F6 01 00 00 10 F5 3D 63 F6 01 00 00 
{78} normal block at 0x000001F6633DAC00, 16 bytes long.
 Data: < &#234;)n&#247;           > 80 EA 29 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001F6633DB290, 16 bytes long.
 Data: <@&#233;)n&#247;           > 40 E9 29 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001F6633DAFC0, 16 bytes long.
 Data: <&#248;W&n&#247;           > F8 57 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001F6633DB010, 16 bytes long.
 Data: <&#216;W&n&#247;           > D8 57 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F6633DAED0, 16 bytes long.
 Data: <P &n&#247;           > 50 04 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F6633DB240, 16 bytes long.
 Data: <0 &n&#247;           > 30 04 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F6633DB2E0, 16 bytes long.
 Data: <&#224; &n&#247;           > E0 02 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F6633DA8E0, 16 bytes long.
 Data: <  &n&#247;           > 10 04 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F6633DACA0, 16 bytes long.
 Data: <p &n&#247;           > 70 04 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F6633DA890, 16 bytes long.
 Data: < &#192;$n&#247;           > 18 C0 24 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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