Task 38673892

Name test_938-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND4377_1
Workunit 31615905
Created 26 Oct 2026, 3:43:14 UTC
Sent 26 Oct 2026, 3:43:18 UTC
Report deadline 31 Oct 2026, 3:43:18 UTC
Received 26 Oct 2026, 5:04:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 20 min 42 sec
CPU time 19 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.80 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:40:49 (17148): wrapper (7.9.26016): starting
23:40:49 (17148): 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
23:40:50 (17148): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:40:50 (17148): 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\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 'C:\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
00:00:57 (17148): C:/Windows/system32/cmd.exe exited; CPU time 1170.078125
00:00:57 (17148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 14606111 bytes.
Dumping objects ->
{3835569} normal block at 0x000001D6549D4FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001D6549D5650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001D6549D52D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835536} normal block at 0x000001D6549D55E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001D6549D5110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835494} normal block at 0x000001D656799A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835483} normal block at 0x000001D6566AED10, 235 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) : {3835480} normal block at 0x000001D6549CFCC0, 8 bytes long.
 Data: <   T&#214;   > 00 00 98 54 D6 01 00 00 
{3834703} normal block at 0x000001D6566AEBE0, 235 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 0x000001D6549CFF90, 8 bytes long.
 Data: < M V&#214;   > 00 4D 7F 56 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D6549D1E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D6549C7200, 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 0x000001D6549D5D00, 16 bytes long.
 Data: <&#184;m T&#214;           > B8 6D 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D6549D5EE0, 16 bytes long.
 Data: < m T&#214;           > 90 6D 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D6549D0F20, 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 0x000001D6549D5CB0, 16 bytes long.
 Data: <hm T&#214;           > 68 6D 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6549D5FD0, 16 bytes long.
 Data: <@m T&#214;           > 40 6D 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D6549D5D50, 16 bytes long.
 Data: < m T&#214;           > 18 6D 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D6549D67F0, 16 bytes long.
 Data: <&#240;l T&#214;           > F0 6C 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D6549BC5E0, 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 0x000001D6549D6660, 16 bytes long.
 Data: < &#180;&#155;T&#214;           > 08 B4 9B 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D6549D03E0, 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 0x000001D6549D65C0, 16 bytes long.
 Data: <&#224;&#179;&#155;T&#214;           > E0 B3 9B 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6549D5C60, 16 bytes long.
 Data: <&#184;&#179;&#155;T&#214;           > B8 B3 9B 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D6549D6890, 16 bytes long.
 Data: < &#179;&#155;T&#214;           > 90 B3 9B 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6549D6160, 16 bytes long.
 Data: <h&#179;&#155;T&#214;           > 68 B3 9B 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6549D6110, 16 bytes long.
 Data: <@&#179;&#155;T&#214;           > 40 B3 9B 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D6549D6070, 16 bytes long.
 Data: < &#179;&#155;T&#214;           > 18 B3 9B 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D6549D0AA0, 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 0x000001D6549D6570, 16 bytes long.
 Data: <&#240;&#178;&#155;T&#214;           > F0 B2 9B 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D6549BB2F0, 320 bytes long.
 Data: <pe T&#214;   &#160;  T&#214;   > 70 65 9D 54 D6 01 00 00 A0 0A 9D 54 D6 01 00 00 
{273} normal block at 0x000001D6549D5DF0, 16 bytes long.
 Data: <&#208;l T&#214;           > D0 6C 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D6549D6200, 16 bytes long.
 Data: <&#168;l T&#214;           > A8 6C 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D6549D0C80, 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 0x000001D6549D6250, 16 bytes long.
 Data: < l T&#214;           > 80 6C 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D6549D0EC0, 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 0x000001D6549D6430, 16 bytes long.
 Data: <&#200;k T&#214;           > C8 6B 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6549D6520, 16 bytes long.
 Data: <&#160;k T&#214;           > A0 6B 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D6549D6610, 16 bytes long.
 Data: <xk T&#214;           > 78 6B 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6549D6020, 16 bytes long.
 Data: <Pk T&#214;           > 50 6B 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D6549D62A0, 16 bytes long.
 Data: <(k T&#214;           > 28 6B 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D6549D6930, 16 bytes long.
 Data: < k T&#214;           > 00 6B 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D6549D63E0, 16 bytes long.
 Data: <&#192;C&#156;T&#214;           > C0 43 9C 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D6549C43C0, 40 bytes long.
 Data: <&#224;c T&#214;   @&#154;yV&#214;   > E0 63 9D 54 D6 01 00 00 40 9A 79 56 D6 01 00 00 
{259} normal block at 0x000001D6549D60C0, 16 bytes long.
 Data: <&#224;j T&#214;           > E0 6A 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D6549D5C10, 16 bytes long.
 Data: <&#184;j T&#214;           > B8 6A 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D6549D1160, 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 0x000001D6549D68E0, 16 bytes long.
 Data: < j T&#214;           > 90 6A 9D 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D6549D6A90, 992 bytes long.
 Data: <&#224;h T&#214;   `  T&#214;   > E0 68 9D 54 D6 01 00 00 60 11 9D 54 D6 01 00 00 
{91} normal block at 0x000001D6549D0980, 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 0x000001D6549CF860, 16 bytes long.
 Data: <&#160;&#219;&#155;T&#214;           > A0 DB 9B 54 D6 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D6549BDBA0, 40 bytes long.
 Data: <`&#248;&#156;T&#214;    	 T&#214;   > 60 F8 9C 54 D6 01 00 00 80 09 9D 54 D6 01 00 00 
{68} normal block at 0x000001D6549D0120, 16 bytes long.
 Data: < &#234; &#222;&#246;           > 80 EA 0F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D6549D00D0, 16 bytes long.
 Data: <@&#233; &#222;&#246;           > 40 E9 0F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D6549D0080, 16 bytes long.
 Data: <&#248;W &#222;&#246;           > F8 57 0C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6549CF900, 16 bytes long.
 Data: <&#216;W &#222;&#246;           > D8 57 0C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6549CFDB0, 16 bytes long.
 Data: <P  &#222;&#246;           > 50 04 0C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6549CF360, 16 bytes long.
 Data: <0  &#222;&#246;           > 30 04 0C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6549CFA40, 16 bytes long.
 Data: <&#224;  &#222;&#246;           > E0 02 0C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D6549CFB30, 16 bytes long.
 Data: <   &#222;&#246;           > 10 04 0C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D6549CF8B0, 16 bytes long.
 Data: <p  &#222;&#246;           > 70 04 0C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D6549CFAE0, 16 bytes long.
 Data: < &#192; &#222;&#246;           > 18 C0 0A DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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