Task 38665101

Name test_328-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND7091_0
Workunit 31608221
Created 25 Oct 2026, 0:39:06 UTC
Sent 25 Oct 2026, 1:04:50 UTC
Report deadline 30 Oct 2026, 1:04:50 UTC
Received 25 Oct 2026, 15:11:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654728
Run time 52 min 30 sec
CPU time 48 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.96 MB
Peak swap size 3.83 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:20:14 (14204): wrapper (7.9.26016): starting
09:20:14 (14204): 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
09:20:15 (14204): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:20:15 (14204): 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
10:11:28 (14204): C:/Windows/system32/cmd.exe exited; CPU time 2900.484375
10:11:28 (14204): 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: 38595103 bytes.
Dumping objects ->
{3835276} normal block at 0x000001F98F9F4950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001F98F9F48E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001F98F9F4480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001F98F9F4AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001F98F9F4410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001F9917A7D60, 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) : {3835188} normal block at 0x000001F98F9EFC10, 8 bytes long.
 Data: <  &#238; &#249;   > 00 00 EE 8F F9 01 00 00 
{3833957} normal block at 0x000001F98F9EF760, 8 bytes long.
 Data: <&#208;H&#131;&#145;&#249;   > D0 48 83 91 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F98F9F09F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F98F9E6400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F98F9F61D0, 16 bytes long.
 Data: <&#168;T&#159; &#249;           > A8 54 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F98F9F5DC0, 16 bytes long.
 Data: < T&#159; &#249;           > 80 54 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F98F9EF3D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F98F9F5EB0, 16 bytes long.
 Data: <XT&#159; &#249;           > 58 54 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F98F9F58C0, 16 bytes long.
 Data: <0T&#159; &#249;           > 30 54 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F98F9F5C80, 16 bytes long.
 Data: < T&#159; &#249;           > 08 54 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F98F9F6270, 16 bytes long.
 Data: <&#224;S&#159; &#249;           > E0 53 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F98F9F49C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F98F9F5820, 16 bytes long.
 Data: < &#142;&#158; &#249;           > 98 8E 9E 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F98F9EEB30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F98F9F6090, 16 bytes long.
 Data: <p&#142;&#158; &#249;           > 70 8E 9E 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F98F9F6130, 16 bytes long.
 Data: <H&#142;&#158; &#249;           > 48 8E 9E 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F98F9F5D20, 16 bytes long.
 Data: < &#142;&#158; &#249;           > 20 8E 9E 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F98F9F5AA0, 16 bytes long.
 Data: <&#248; &#158; &#249;           > F8 8D 9E 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F98F9F6400, 16 bytes long.
 Data: <&#208; &#158; &#249;           > D0 8D 9E 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F98F9F5730, 16 bytes long.
 Data: <&#168; &#158; &#249;           > A8 8D 9E 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F98F9EECB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F98F9F64A0, 16 bytes long.
 Data: <  &#158; &#249;           > 80 8D 9E 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F98F9E8D80, 320 bytes long.
 Data: <&#160;d&#159; &#249;   &#176;&#236;&#158; &#249;   > A0 64 9F 8F F9 01 00 00 B0 EC 9E 8F F9 01 00 00 
{274} normal block at 0x000001F98F9F5BE0, 16 bytes long.
 Data: <&#192;S&#159; &#249;           > C0 53 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F98F9F6450, 16 bytes long.
 Data: < S&#159; &#249;           > 98 53 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F98F9EEA70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F98F9F5A00, 16 bytes long.
 Data: <pS&#159; &#249;           > 70 53 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F98F9EE830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F98F9F5870, 16 bytes long.
 Data: <&#184;R&#159; &#249;           > B8 52 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F98F9F5F50, 16 bytes long.
 Data: < R&#159; &#249;           > 90 52 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F98F9F5B90, 16 bytes long.
 Data: <hR&#159; &#249;           > 68 52 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F98F9F57D0, 16 bytes long.
 Data: <@R&#159; &#249;           > 40 52 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F98F9F0110, 16 bytes long.
 Data: < R&#159; &#249;           > 18 52 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F98F9F00C0, 16 bytes long.
 Data: <&#240;Q&#159; &#249;           > F0 51 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F98F9EFC60, 16 bytes long.
 Data: <`E&#159; &#249;           > 60 45 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F98F9F4560, 40 bytes long.
 Data: <`&#252;&#158; &#249;   `}z&#145;&#249;   > 60 FC 9E 8F F9 01 00 00 60 7D 7A 91 F9 01 00 00 
{260} normal block at 0x000001F98F9EFBC0, 16 bytes long.
 Data: <&#208;Q&#159; &#249;           > D0 51 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F98F9EFEE0, 16 bytes long.
 Data: <&#168;Q&#159; &#249;           > A8 51 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F98F9EEBF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F98F9EFE90, 16 bytes long.
 Data: < Q&#159; &#249;           > 80 51 9F 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F98F9F5180, 992 bytes long.
 Data: < &#254;&#158; &#249;   &#240;&#235;&#158; &#249;   > 90 FE 9E 8F F9 01 00 00 F0 EB 9E 8F F9 01 00 00 
{92} normal block at 0x000001F98F9EF130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F98F9EF850, 16 bytes long.
 Data: <&#192;&#238;  &#249;           > C0 EE 9D 8F F9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F98F9DEEC0, 40 bytes long.
 Data: <P&#248;&#158; &#249;   0&#241;&#158; &#249;   > 50 F8 9E 8F F9 01 00 00 30 F1 9E 8F F9 01 00 00 
{69} normal block at 0x000001F98F9EF800, 16 bytes long.
 Data: < &#234; z&#246;           > 80 EA 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F98F9F0250, 16 bytes long.
 Data: <@&#233; z&#246;           > 40 E9 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F98F9EF8A0, 16 bytes long.
 Data: <&#248;W z&#246;           > F8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F98F9EFA80, 16 bytes long.
 Data: <&#216;W z&#246;           > D8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F98F9F0430, 16 bytes long.
 Data: <P  z&#246;           > 50 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F98F9EF6C0, 16 bytes long.
 Data: <0  z&#246;           > 30 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F98F9EFDA0, 16 bytes long.
 Data: <&#224;  z&#246;           > E0 02 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F98F9F02F0, 16 bytes long.
 Data: <   z&#246;           > 10 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F98F9EF4E0, 16 bytes long.
 Data: <p  z&#246;           > 70 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F98F9F03E0, 16 bytes long.
 Data: < &#192; z&#246;           > 18 C0 14 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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