Task 38696559

Name test_345-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND9543_0
Workunit 31637185
Created 1 Nov 2026, 1:41:33 UTC
Sent 1 Nov 2026, 1:41:37 UTC
Report deadline 6 Nov 2026, 1:41:37 UTC
Received 1 Nov 2026, 2:08:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 479449
Run time 25 min 46 sec
CPU time 23 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,331.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.60 MB
Peak swap size 8.52 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:42:53 (44076): wrapper (7.9.26016): starting
21:42:53 (44076): 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
21:42:54 (44076): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:42:54 (44076): 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\21\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\21\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
22:08:02 (44076): C:/Windows/system32/cmd.exe exited; CPU time 1429.421875
22:08:02 (44076): 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: 37808589 bytes.
Dumping objects ->
{3835504} normal block at 0x000001B59530B8C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835493} normal block at 0x000001B59530B4D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001B59530B690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835471} normal block at 0x000001B59530B540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000001B59530BC40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835429} normal block at 0x000001B5970EF4F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835416} normal block at 0x000001B5952DEB70, 8 bytes long.
 Data: <  {&#149;&#181;   > 00 00 7B 95 B5 01 00 00 
{3833967} normal block at 0x000001B5952DE440, 8 bytes long.
 Data: <0&#225;,&#149;&#181;   > 30 E1 2C 95 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B5952E2050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B5952D79C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001B5952E7510, 16 bytes long.
 Data: <&#200;i.&#149;&#181;           > C8 69 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B5952E72E0, 16 bytes long.
 Data: <&#160;i.&#149;&#181;           > A0 69 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B5952E1660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001B5952E74C0, 16 bytes long.
 Data: <xi.&#149;&#181;           > 78 69 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B5952E76A0, 16 bytes long.
 Data: <Pi.&#149;&#181;           > 50 69 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B5952E7240, 16 bytes long.
 Data: <(i.&#149;&#181;           > 28 69 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B5952E6C50, 16 bytes long.
 Data: < i.&#149;&#181;           > 00 69 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B5952E4CE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001B5952E7830, 16 bytes long.
 Data: <&#232;&#190;,&#149;&#181;           > E8 BE 2C 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B5952E1060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001B5952E78D0, 16 bytes long.
 Data: <&#192;&#190;,&#149;&#181;           > C0 BE 2C 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B5952E7290, 16 bytes long.
 Data: < &#190;,&#149;&#181;           > 98 BE 2C 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B5952E7A10, 16 bytes long.
 Data: <p&#190;,&#149;&#181;           > 70 BE 2C 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B5952E70B0, 16 bytes long.
 Data: <H&#190;,&#149;&#181;           > 48 BE 2C 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B5952E7380, 16 bytes long.
 Data: < &#190;,&#149;&#181;           > 20 BE 2C 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B5952E7100, 16 bytes long.
 Data: <&#248;&#189;,&#149;&#181;           > F8 BD 2C 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B5952E1900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001B5952E7060, 16 bytes long.
 Data: <&#208;&#189;,&#149;&#181;           > D0 BD 2C 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B5952CBDD0, 320 bytes long.
 Data: <`p.&#149;&#181;     .&#149;&#181;   > 60 70 2E 95 B5 01 00 00 00 19 2E 95 B5 01 00 00 
{279} normal block at 0x000001B5952E7010, 16 bytes long.
 Data: <&#224;h.&#149;&#181;           > E0 68 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B5952E73D0, 16 bytes long.
 Data: <&#184;h.&#149;&#181;           > B8 68 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B5952E0FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001B5952E7970, 16 bytes long.
 Data: < h.&#149;&#181;           > 90 68 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B5952E0D60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001B5952E6B10, 16 bytes long.
 Data: <&#216;g.&#149;&#181;           > D8 67 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B5952E7600, 16 bytes long.
 Data: <&#176;g.&#149;&#181;           > B0 67 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B5952E6FC0, 16 bytes long.
 Data: < g.&#149;&#181;           > 88 67 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B5952E6E80, 16 bytes long.
 Data: <`g.&#149;&#181;           > 60 67 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B5952E79C0, 16 bytes long.
 Data: <8g.&#149;&#181;           > 38 67 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B5952DE3F0, 16 bytes long.
 Data: < g.&#149;&#181;           > 10 67 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B5952DE3A0, 16 bytes long.
 Data: <&#192;M.&#149;&#181;           > C0 4D 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B5952E4DC0, 40 bytes long.
 Data: <&#160;&#227;-&#149;&#181;   &#240;&#244; &#151;&#181;   > A0 E3 2D 95 B5 01 00 00 F0 F4 0E 97 B5 01 00 00 
{265} normal block at 0x000001B5952DE300, 16 bytes long.
 Data: <&#240;f.&#149;&#181;           > F0 66 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B5952DE2B0, 16 bytes long.
 Data: <&#200;f.&#149;&#181;           > C8 66 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B5952E16C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001B5952DE080, 16 bytes long.
 Data: <&#160;f.&#149;&#181;           > A0 66 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B5952E66A0, 992 bytes long.
 Data: < &#224;-&#149;&#181;   &#192; .&#149;&#181;   > 80 E0 2D 95 B5 01 00 00 C0 16 2E 95 B5 01 00 00 
{97} normal block at 0x000001B5952E1840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001B5952DE940, 16 bytes long.
 Data: < L.&#149;&#181;           > 00 4C 2E 95 B5 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B5952E4C00, 40 bytes long.
 Data: <@&#233;-&#149;&#181;   @ .&#149;&#181;   > 40 E9 2D 95 B5 01 00 00 40 18 2E 95 B5 01 00 00 
{74} normal block at 0x000001B5952DE580, 16 bytes long.
 Data: < &#234;&#254;&#244;&#246;           > 80 EA FE F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B5952DEAD0, 16 bytes long.
 Data: <@&#233;&#254;&#244;&#246;           > 40 E9 FE F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B5952DE260, 16 bytes long.
 Data: <&#248;W&#251;&#244;&#246;           > F8 57 FB F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B5952DEDF0, 16 bytes long.
 Data: <&#216;W&#251;&#244;&#246;           > D8 57 FB F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B5952DEA80, 16 bytes long.
 Data: <P &#251;&#244;&#246;           > 50 04 FB F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B5952DEE90, 16 bytes long.
 Data: <0 &#251;&#244;&#246;           > 30 04 FB F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B5952DE800, 16 bytes long.
 Data: <&#224; &#251;&#244;&#246;           > E0 02 FB F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B5952DE9E0, 16 bytes long.
 Data: <  &#251;&#244;&#246;           > 10 04 FB F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B5952DEA30, 16 bytes long.
 Data: <p &#251;&#244;&#246;           > 70 04 FB F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B5952DEB20, 16 bytes long.
 Data: < &#192;&#249;&#244;&#246;           > 18 C0 F9 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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