Task 38679924

Name test_557-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND5717_0
Workunit 31621681
Created 26 Oct 2026, 22:12:41 UTC
Sent 26 Oct 2026, 22:13:05 UTC
Report deadline 31 Oct 2026, 22:13:05 UTC
Received 26 Oct 2026, 23:24:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623100
Run time 27 min 24 sec
CPU time 25 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 788.13 MB
Peak swap size 9.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:57:40 (20768): wrapper (7.9.26016): starting
00:57:40 (20768): 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
00:57:42 (20768): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:57:42 (20768): 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\1\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\1\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
01:24:17 (20768): C:/Windows/system32/cmd.exe exited; CPU time 1536.218750
01:24:17 (20768): 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: 24532793 bytes.
Dumping objects ->
{3835317} normal block at 0x000002C6F7EF5580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835306} normal block at 0x000002C6F7EF5040, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000002C6F7EF5430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835284} normal block at 0x000002C6F7EF53C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835273} normal block at 0x000002C6F7EF5350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835242} normal block at 0x000002C6F9BDBF00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002C6F9BEECB0, 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) : {3835228} normal block at 0x000002C6F7EEF410, 8 bytes long.
 Data: <  &#235;&#247;&#198;   > 00 00 EB F7 C6 02 00 00 
{3834592} normal block at 0x000002C6F9BEED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000002C6F7EEFAA0, 8 bytes long.
 Data: <&#224;&#233;&#252;&#247;&#198;   > E0 E9 FC F7 C6 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002C6F7EF1960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002C6F7EE5E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002C6F7EF5820, 16 bytes long.
 Data: <(k&#239;&#247;&#198;           > 28 6B EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002C6F7EF57D0, 16 bytes long.
 Data: < k&#239;&#247;&#198;           > 00 6B EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C6F7EED990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002C6F7EF62C0, 16 bytes long.
 Data: <&#216;j&#239;&#247;&#198;           > D8 6A EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C6F7EF5E60, 16 bytes long.
 Data: <&#176;j&#239;&#247;&#198;           > B0 6A EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C6F7EF59B0, 16 bytes long.
 Data: < j&#239;&#247;&#198;           > 88 6A EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C6F7EF5B40, 16 bytes long.
 Data: <`j&#239;&#247;&#198;           > 60 6A EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C6F7EF5120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002C6F7EF6360, 16 bytes long.
 Data: <&#184;&#237;&#238;&#247;&#198;           > B8 ED EE F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C6F7EED5D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002C6F7EF5E10, 16 bytes long.
 Data: < &#237;&#238;&#247;&#198;           > 90 ED EE F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C6F7EF5D70, 16 bytes long.
 Data: <h&#237;&#238;&#247;&#198;           > 68 ED EE F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C6F7EF5AA0, 16 bytes long.
 Data: <@&#237;&#238;&#247;&#198;           > 40 ED EE F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C6F7EF5780, 16 bytes long.
 Data: < &#237;&#238;&#247;&#198;           > 18 ED EE F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C6F7EF5DC0, 16 bytes long.
 Data: <&#240;&#236;&#238;&#247;&#198;           > F0 EC EE F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C6F7EF6540, 16 bytes long.
 Data: <&#200;&#236;&#238;&#247;&#198;           > C8 EC EE F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C6F7EEE290, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{282} normal block at 0x000002C6F7EF64F0, 16 bytes long.
 Data: <&#160;&#236;&#238;&#247;&#198;           > A0 EC EE F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C6F7EEECA0, 320 bytes long.
 Data: <&#240;d&#239;&#247;&#198;    &#226;&#238;&#247;&#198;   > F0 64 EF F7 C6 02 00 00 90 E2 EE F7 C6 02 00 00 
{280} normal block at 0x000002C6F7EF5B90, 16 bytes long.
 Data: <@j&#239;&#247;&#198;           > 40 6A EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C6F7EF5A50, 16 bytes long.
 Data: < j&#239;&#247;&#198;           > 18 6A EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C6F7EEE230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002C6F7EF6220, 16 bytes long.
 Data: <&#240;i&#239;&#247;&#198;           > F0 69 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C6F7EEDB70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002C6F7EF6090, 16 bytes long.
 Data: <8i&#239;&#247;&#198;           > 38 69 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C6F7EF6310, 16 bytes long.
 Data: < i&#239;&#247;&#198;           > 10 69 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C6F7EF5730, 16 bytes long.
 Data: <&#232;h&#239;&#247;&#198;           > E8 68 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C6F7EF6040, 16 bytes long.
 Data: <&#192;h&#239;&#247;&#198;           > C0 68 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C6F7EF61D0, 16 bytes long.
 Data: < h&#239;&#247;&#198;           > 98 68 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C6F7EF6590, 16 bytes long.
 Data: <ph&#239;&#247;&#198;           > 70 68 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C6F7EF6400, 16 bytes long.
 Data: < R&#239;&#247;&#198;           > 00 52 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C6F7EF5200, 40 bytes long.
 Data: < d&#239;&#247;&#198;    &#191;&#189;&#249;&#198;   > 00 64 EF F7 C6 02 00 00 00 BF BD F9 C6 02 00 00 
{266} normal block at 0x000002C6F7EF5690, 16 bytes long.
 Data: <Ph&#239;&#247;&#198;           > 50 68 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C6F7EF6180, 16 bytes long.
 Data: <(h&#239;&#247;&#198;           > 28 68 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C6F7EED870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002C6F7EF6270, 16 bytes long.
 Data: < h&#239;&#247;&#198;           > 00 68 EF F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C6F7EF6800, 992 bytes long.
 Data: <pb&#239;&#247;&#198;   p&#216;&#238;&#247;&#198;   > 70 62 EF F7 C6 02 00 00 70 D8 EE F7 C6 02 00 00 
{98} normal block at 0x000002C6F7EED570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002C6F7EEFDC0, 16 bytes long.
 Data: < &#143;&#238;&#247;&#198;           > 90 8F EE F7 C6 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002C6F7EE8F90, 40 bytes long.
 Data: <&#192;&#253;&#238;&#247;&#198;   p&#213;&#238;&#247;&#198;   > C0 FD EE F7 C6 02 00 00 70 D5 EE F7 C6 02 00 00 
{75} normal block at 0x000002C6F7EEF500, 16 bytes long.
 Data: < &#234;i &#246;           > 80 EA 69 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002C6F7EEF1E0, 16 bytes long.
 Data: <@&#233;i &#246;           > 40 E9 69 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002C6F7EEEF60, 16 bytes long.
 Data: <&#248;Wf &#246;           > F8 57 66 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C6F7EEFB90, 16 bytes long.
 Data: <&#216;Wf &#246;           > D8 57 66 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C6F7EEFE10, 16 bytes long.
 Data: <P f &#246;           > 50 04 66 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C6F7EEF4B0, 16 bytes long.
 Data: <0 f &#246;           > 30 04 66 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C6F7EEFA00, 16 bytes long.
 Data: <&#224; f &#246;           > E0 02 66 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C6F7EEF550, 16 bytes long.
 Data: <  f &#246;           > 10 04 66 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C6F7EEF0F0, 16 bytes long.
 Data: <p f &#246;           > 70 04 66 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C6F7EEF280, 16 bytes long.
 Data: < &#192;d &#246;           > 18 C0 64 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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