Task 38684995

Name test_641-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND1874_0
Workunit 31626488
Created 27 Oct 2026, 18:55:10 UTC
Sent 27 Oct 2026, 18:55:12 UTC
Report deadline 1 Nov 2026, 18:55:12 UTC
Received 27 Oct 2026, 19:33:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464555
Run time 37 min 24 sec
CPU time 36 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,117.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.34 MB
Peak swap size 6.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:56:20 (14344): wrapper (7.9.26016): starting
19:56:20 (14344): 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
19:56:21 (14344): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:56:21 (14344): 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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\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
20:32:46 (14344): C:/Windows/system32/cmd.exe exited; CPU time 2197.718750
20:32:46 (14344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 26492515 bytes.
Dumping objects ->
{3835238} normal block at 0x000001FF09D91330, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835227} normal block at 0x000001FF09D90FB0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835216} normal block at 0x000001FF09D90D80, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835205} normal block at 0x000001FF09D91020, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835194} normal block at 0x000001FF09D91090, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835163} normal block at 0x000001FF09E3C190, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835152} normal block at 0x000001FF083FBC50, 160 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) : {3835149} normal block at 0x000001FF083A7540, 8 bytes long.
 Data: <  1 &#255;   > 00 00 31 08 FF 01 00 00 
{3834546} normal block at 0x000001FF083FC190, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001FF083A6D70, 8 bytes long.
 Data: <&#240;&#242;? &#255;   > F0 F2 3F 08 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001FF083B2040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF083961F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001FF083B3850, 16 bytes long.
 Data: <&#184;C; &#255;           > B8 43 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF083B37B0, 16 bytes long.
 Data: < C; &#255;           > 90 43 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF083AC630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001FF083B3670, 16 bytes long.
 Data: <hC; &#255;           > 68 43 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF083B3940, 16 bytes long.
 Data: <@C; &#255;           > 40 43 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF083B3EE0, 16 bytes long.
 Data: < C; &#255;           > 18 43 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF083B38F0, 16 bytes long.
 Data: <&#240;B; &#255;           > F0 42 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF083ADF70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001FF083B3620, 16 bytes long.
 Data: < a9 &#255;           > 88 61 39 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF083AC1B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001FF083B3DF0, 16 bytes long.
 Data: <`a9 &#255;           > 60 61 39 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF083B35D0, 16 bytes long.
 Data: <8a9 &#255;           > 38 61 39 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FF083B3490, 16 bytes long.
 Data: < a9 &#255;           > 10 61 39 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF083B3440, 16 bytes long.
 Data: <&#232;`9 &#255;           > E8 60 39 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FF083B36C0, 16 bytes long.
 Data: <&#192;`9 &#255;           > C0 60 39 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF083B33A0, 16 bytes long.
 Data: < `9 &#255;           > 98 60 39 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF083AC0F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001FF083B3300, 16 bytes long.
 Data: <p`9 &#255;           > 70 60 39 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF08396070, 320 bytes long.
 Data: < 3; &#255;   &#240;&#192;: &#255;   > 00 33 3B 08 FF 01 00 00 F0 C0 3A 08 FF 01 00 00 
{270} normal block at 0x000001FF083B3580, 16 bytes long.
 Data: <&#208;B; &#255;           > D0 42 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF083B33F0, 16 bytes long.
 Data: <&#168;B; &#255;           > A8 42 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF083AC3F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001FF083B3FD0, 16 bytes long.
 Data: < B; &#255;           > 80 42 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FF083AC030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001FF083B32B0, 16 bytes long.
 Data: <&#200;A; &#255;           > C8 41 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF083B3E40, 16 bytes long.
 Data: <&#160;A; &#255;           > A0 41 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FF083B3530, 16 bytes long.
 Data: <xA; &#255;           > 78 41 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF083B3170, 16 bytes long.
 Data: <PA; &#255;           > 50 41 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF083B3CB0, 16 bytes long.
 Data: <(A; &#255;           > 28 41 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FF083B3C60, 16 bytes long.
 Data: < A; &#255;           > 00 41 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FF083B3800, 16 bytes long.
 Data: < &#223;: &#255;           > 00 DF 3A 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FF083ADF00, 40 bytes long.
 Data: < 8; &#255;    &#193;&#227;	&#255;   > 00 38 3B 08 FF 01 00 00 90 C1 E3 09 FF 01 00 00 
{256} normal block at 0x000001FF083B3DA0, 16 bytes long.
 Data: <&#224;@; &#255;           > E0 40 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FF083B3760, 16 bytes long.
 Data: <&#184;@; &#255;           > B8 40 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FF083ABFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001FF083B31C0, 16 bytes long.
 Data: < @; &#255;           > 90 40 3B 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FF083B4090, 992 bytes long.
 Data: <&#192;1; &#255;   &#208;&#191;: &#255;   > C0 31 3B 08 FF 01 00 00 D0 BF 3A 08 FF 01 00 00 
{88} normal block at 0x000001FF083AC810, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001FF083A7180, 16 bytes long.
 Data: <0&#218;: &#255;           > 30 DA 3A 08 FF 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001FF083ADA30, 40 bytes long.
 Data: < q: &#255;    &#200;: &#255;   > 80 71 3A 08 FF 01 00 00 10 C8 3A 08 FF 01 00 00 
{65} normal block at 0x000001FF083A7090, 16 bytes long.
 Data: < &#234;&#227;i&#247;           > 80 EA E3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF083A7310, 16 bytes long.
 Data: <@&#233;&#227;i&#247;           > 40 E9 E3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF083A7A40, 16 bytes long.
 Data: <&#248;W&#224;i&#247;           > F8 57 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FF083A79F0, 16 bytes long.
 Data: <&#216;W&#224;i&#247;           > D8 57 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FF083A73B0, 16 bytes long.
 Data: <P &#224;i&#247;           > 50 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FF083A7040, 16 bytes long.
 Data: <0 &#224;i&#247;           > 30 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FF083A6F50, 16 bytes long.
 Data: <&#224; &#224;i&#247;           > E0 02 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FF083A79A0, 16 bytes long.
 Data: <  &#224;i&#247;           > 10 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FF083A7900, 16 bytes long.
 Data: <p &#224;i&#247;           > 70 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FF083A77C0, 16 bytes long.
 Data: < &#192;&#222;i&#247;           > 18 C0 DE 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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