Task 38685936

Name test_916-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND2336_0
Workunit 31627389
Created 27 Oct 2026, 23:46:11 UTC
Sent 27 Oct 2026, 23:46:18 UTC
Report deadline 1 Nov 2026, 23:46:18 UTC
Received 28 Oct 2026, 0:55:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 1 hours 2 min 13 sec
CPU time 1 hours 2 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.18 MB
Peak swap size 11.48 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:49:08 (3820): wrapper (7.9.26016): starting
00:49:08 (3820): 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
00:49:10 (3820): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:49:10 (3820): 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\29\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\29\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
01:54:28 (3820): C:/Windows/system32/cmd.exe exited; CPU time 3733.125000
01:54:28 (3820): 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: 58753003 bytes.
Dumping objects ->
{3835271} normal block at 0x000001CCAF319170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001CCAF318CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001CCAF3188B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x000001CCAF318920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001CCAF319020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x000001CCB0EDC580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001CCB0F3D680, 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) : {3835182} normal block at 0x000001CCAF2E7770, 8 bytes long.
 Data: <  +&#175;&#204;   > 00 00 2B AF CC 01 00 00 
{3834555} normal block at 0x000001CCB0F3D890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001CCAF2E75E0, 8 bytes long.
 Data: < )&#248;&#176;&#204;   > 80 29 F8 B0 CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001CCAF2F30B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CCAF2DAA30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001CCAF2F4CD0, 16 bytes long.
 Data: <&#216;S/&#175;&#204;           > D8 53 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CCAF2F4BE0, 16 bytes long.
 Data: <&#176;S/&#175;&#204;           > B0 53 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CCAF2EE110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001CCAF2F42D0, 16 bytes long.
 Data: < S/&#175;&#204;           > 88 53 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CCAF2F4E60, 16 bytes long.
 Data: <`S/&#175;&#204;           > 60 53 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CCAF2F4EB0, 16 bytes long.
 Data: <8S/&#175;&#204;           > 38 53 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CCAF2F4B90, 16 bytes long.
 Data: < S/&#175;&#204;           > 10 53 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CCAF2EC270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001CCAF2F4870, 16 bytes long.
 Data: < ?/&#175;&#204;           > 88 3F 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CCAF2EDC30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001CCAF2F4B40, 16 bytes long.
 Data: <`?/&#175;&#204;           > 60 3F 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CCAF2F4410, 16 bytes long.
 Data: <8?/&#175;&#204;           > 38 3F 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CCAF2F48C0, 16 bytes long.
 Data: < ?/&#175;&#204;           > 10 3F 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CCAF2F5040, 16 bytes long.
 Data: <&#232;>/&#175;&#204;           > E8 3E 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CCAF2F47D0, 16 bytes long.
 Data: <&#192;>/&#175;&#204;           > C0 3E 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CCAF2F4FF0, 16 bytes long.
 Data: < >/&#175;&#204;           > 98 3E 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CCAF2EDB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001CCAF2F46E0, 16 bytes long.
 Data: <p>/&#175;&#204;           > 70 3E 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CCAF2F3E70, 320 bytes long.
 Data: <&#224;F/&#175;&#204;   p&#219;.&#175;&#204;   > E0 46 2F AF CC 01 00 00 70 DB 2E AF CC 01 00 00 
{269} normal block at 0x000001CCAF2F4AF0, 16 bytes long.
 Data: <&#240;R/&#175;&#204;           > F0 52 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CCAF2F4820, 16 bytes long.
 Data: <&#200;R/&#175;&#204;           > C8 52 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CCAF2EDB10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001CCAF2F49B0, 16 bytes long.
 Data: <&#160;R/&#175;&#204;           > A0 52 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CCAF2EDBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001CCAF2F4780, 16 bytes long.
 Data: <&#232;Q/&#175;&#204;           > E8 51 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CCAF2F4280, 16 bytes long.
 Data: <&#192;Q/&#175;&#204;           > C0 51 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CCAF2F4730, 16 bytes long.
 Data: < Q/&#175;&#204;           > 98 51 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CCAF2F4E10, 16 bytes long.
 Data: <pQ/&#175;&#204;           > 70 51 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CCAF2F4910, 16 bytes long.
 Data: <HQ/&#175;&#204;           > 48 51 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CCAF2F4690, 16 bytes long.
 Data: < Q/&#175;&#204;           > 20 51 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CCAF2F4640, 16 bytes long.
 Data: < &#190;.&#175;&#204;           > 80 BE 2E AF CC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CCAF2EBE80, 40 bytes long.
 Data: <@F/&#175;&#204;    &#197;&#237;&#176;&#204;   > 40 46 2F AF CC 01 00 00 80 C5 ED B0 CC 01 00 00 
{255} normal block at 0x000001CCAF2F4C80, 16 bytes long.
 Data: < Q/&#175;&#204;           > 00 51 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CCAF2F4D70, 16 bytes long.
 Data: <&#216;P/&#175;&#204;           > D8 50 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CCAF2ED870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001CCAF2F4F50, 16 bytes long.
 Data: <&#176;P/&#175;&#204;           > B0 50 2F AF CC 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001CCAF2F50B0, 992 bytes long.
 Data: <PO/&#175;&#204;   p&#216;.&#175;&#204;   > 50 4F 2F AF CC 01 00 00 70 D8 2E AF CC 01 00 00 
{87} normal block at 0x000001CCAF2ED570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001CCAF2E74A0, 16 bytes long.
 Data: < &#193;.&#175;&#204;           > 20 C1 2E AF CC 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001CCAF2EC120, 40 bytes long.
 Data: <&#160;t.&#175;&#204;   p&#213;.&#175;&#204;   > A0 74 2E AF CC 01 00 00 70 D5 2E AF CC 01 00 00 
{64} normal block at 0x000001CCAF2E7E00, 16 bytes long.
 Data: < &#234;&#249;&#249;&#247;           > 80 EA F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CCAF2E7EF0, 16 bytes long.
 Data: <@&#233;&#249;&#249;&#247;           > 40 E9 F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CCAF2E7540, 16 bytes long.
 Data: <&#248;W&#246;&#249;&#247;           > F8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CCAF2E7360, 16 bytes long.
 Data: <&#216;W&#246;&#249;&#247;           > D8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CCAF2E7900, 16 bytes long.
 Data: <P &#246;&#249;&#247;           > 50 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CCAF2E7EA0, 16 bytes long.
 Data: <0 &#246;&#249;&#247;           > 30 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CCAF2E7A90, 16 bytes long.
 Data: <&#224; &#246;&#249;&#247;           > E0 02 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CCAF2E7D10, 16 bytes long.
 Data: <  &#246;&#249;&#247;           > 10 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001CCAF2E7E50, 16 bytes long.
 Data: <p &#246;&#249;&#247;           > 70 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001CCAF2E7F90, 16 bytes long.
 Data: < &#192;&#244;&#249;&#247;           > 18 C0 F4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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