Task 38684325

Name test_665-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND8929_1
Workunit 31625825
Created 27 Oct 2026, 15:50:05 UTC
Sent 27 Oct 2026, 15:50:06 UTC
Report deadline 1 Nov 2026, 15:50:06 UTC
Received 27 Oct 2026, 17:10:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648197
Run time 41 min 23 sec
CPU time 37 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,587.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.61 MB
Peak swap size 5.38 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:29:37 (14988): wrapper (7.9.26016): starting
17:29:37 (14988): 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
17:29:38 (14988): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:29:38 (14988): 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\7\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\7\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
18:09:52 (14988): C:/Windows/system32/cmd.exe exited; CPU time 2261.828125
18:09:52 (14988): 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: 34317245 bytes.
Dumping objects ->
{3835282} normal block at 0x000001D83B64D450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000001D83B64D920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001D8399F4BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x000001D8399F4B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001D8399F4A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x000001D83B6982B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001D83B6AEC30, 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) : {3835193} normal block at 0x000001D8399EF720, 8 bytes long.
 Data: <  &#226;9&#216;   > 00 00 E2 39 D8 01 00 00 
{3834569} normal block at 0x000001D83B6AF5D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001D8399EF090, 8 bytes long.
 Data: < >o;&#216;   > 80 3E 6F 3B D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D8399ED450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D8399E5EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D8399F6300, 16 bytes long.
 Data: <&#168;j&#159;9&#216;           > A8 6A 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D8399F5C20, 16 bytes long.
 Data: < j&#159;9&#216;           > 80 6A 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D8399F0760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D8399F60D0, 16 bytes long.
 Data: <Xj&#159;9&#216;           > 58 6A 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D8399F5B80, 16 bytes long.
 Data: <0j&#159;9&#216;           > 30 6A 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D8399F6210, 16 bytes long.
 Data: < j&#159;9&#216;           > 08 6A 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D8399F5E50, 16 bytes long.
 Data: <&#224;i&#159;9&#216;           > E0 69 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D8399F4F40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D8399F58B0, 16 bytes long.
 Data: <8&#244;&#157;9&#216;           > 38 F4 9D 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D8399EFCE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D8399F5E00, 16 bytes long.
 Data: < &#244;&#157;9&#216;           > 10 F4 9D 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D8399F5810, 16 bytes long.
 Data: <&#232;&#243;&#157;9&#216;           > E8 F3 9D 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D8399F5B30, 16 bytes long.
 Data: <&#192;&#243;&#157;9&#216;           > C0 F3 9D 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D8399F5CC0, 16 bytes long.
 Data: < &#243;&#157;9&#216;           > 98 F3 9D 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D8399F5BD0, 16 bytes long.
 Data: <p&#243;&#157;9&#216;           > 70 F3 9D 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D8399F6170, 16 bytes long.
 Data: <H&#243;&#157;9&#216;           > 48 F3 9D 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D8399EFC80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D8399F5DB0, 16 bytes long.
 Data: < &#243;&#157;9&#216;           > 20 F3 9D 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D8399DF320, 320 bytes long.
 Data: <&#176;]&#159;9&#216;    &#252;&#158;9&#216;   > B0 5D 9F 39 D8 01 00 00 80 FC 9E 39 D8 01 00 00 
{276} normal block at 0x000001D8399F5D60, 16 bytes long.
 Data: <&#192;i&#159;9&#216;           > C0 69 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D8399F6710, 16 bytes long.
 Data: < i&#159;9&#216;           > 98 69 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D8399EFC20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D8399F66C0, 16 bytes long.
 Data: <pi&#159;9&#216;           > 70 69 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D8399EFF80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D8399F5AE0, 16 bytes long.
 Data: <&#184;h&#159;9&#216;           > B8 68 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D8399F6670, 16 bytes long.
 Data: < h&#159;9&#216;           > 90 68 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D8399F6530, 16 bytes long.
 Data: <hh&#159;9&#216;           > 68 68 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D8399F62B0, 16 bytes long.
 Data: <@h&#159;9&#216;           > 40 68 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D8399F64E0, 16 bytes long.
 Data: < h&#159;9&#216;           > 18 68 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D8399F61C0, 16 bytes long.
 Data: <&#240;g&#159;9&#216;           > F0 67 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D8399F57C0, 16 bytes long.
 Data: <0L&#159;9&#216;           > 30 4C 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D8399F4C30, 40 bytes long.
 Data: <&#192;W&#159;9&#216;   &#176;&#130;i;&#216;   > C0 57 9F 39 D8 01 00 00 B0 82 69 3B D8 01 00 00 
{262} normal block at 0x000001D8399F5A90, 16 bytes long.
 Data: <&#208;g&#159;9&#216;           > D0 67 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D8399F6080, 16 bytes long.
 Data: <&#168;g&#159;9&#216;           > A8 67 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D8399F0280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D8399F5860, 16 bytes long.
 Data: < g&#159;9&#216;           > 80 67 9F 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D8399F6780, 992 bytes long.
 Data: <`X&#159;9&#216;     &#159;9&#216;   > 60 58 9F 39 D8 01 00 00 80 02 9F 39 D8 01 00 00 
{94} normal block at 0x000001D8399F06A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D8399EECD0, 16 bytes long.
 Data: <@&#212;&#157;9&#216;           > 40 D4 9D 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D8399DD440, 40 bytes long.
 Data: <&#208;&#236;&#158;9&#216;   &#160; &#159;9&#216;   > D0 EC 9E 39 D8 01 00 00 A0 06 9F 39 D8 01 00 00 
{71} normal block at 0x000001D8399EEAF0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA BD B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D8399EF4F0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 BD B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D8399EEC30, 16 bytes long.
 Data: <&#248;W&#186; &#246;           > F8 57 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D8399EF540, 16 bytes long.
 Data: <&#216;W&#186; &#246;           > D8 57 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D8399EF270, 16 bytes long.
 Data: <P &#186; &#246;           > 50 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D8399EED20, 16 bytes long.
 Data: <0 &#186; &#246;           > 30 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D8399EF400, 16 bytes long.
 Data: <&#224; &#186; &#246;           > E0 02 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D8399EF040, 16 bytes long.
 Data: <  &#186; &#246;           > 10 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D8399EF590, 16 bytes long.
 Data: <p &#186; &#246;           > 70 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D8399EF8B0, 16 bytes long.
 Data: < &#192;&#184; &#246;           > 18 C0 B8 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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