Task 38678176

Name test_815-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND7273_0
Workunit 31620010
Created 26 Oct 2026, 16:36:36 UTC
Sent 26 Oct 2026, 16:36:37 UTC
Report deadline 31 Oct 2026, 16:36:37 UTC
Received 26 Oct 2026, 20:25:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617663
Run time 30 min 26 sec
CPU time 28 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.48 MB
Peak swap size 6.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:54:20 (30956): wrapper (7.9.26016): starting
14:54:20 (30956): 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
14:54:21 (30956): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:54:21 (30956): 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 'F:\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 'F:\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
15:24:30 (30956): C:/Windows/system32/cmd.exe exited; CPU time 1707.609375
15:24:30 (30956): 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: 35362863 bytes.
Dumping objects ->
{3835194} normal block at 0x0000022B3BC49E30, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000022B3A0D6CC0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000022B3A0D6EF0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x0000022B3A0D6C50, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x0000022B3A0D6E80, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x0000022B3BC57090, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x0000022B3A0D0820, 8 bytes long.
 Data: <  >:+   > 00 00 3E 3A 2B 02 00 00 
{3833959} normal block at 0x0000022B3A0D0500, 8 bytes long.
 Data: <0k&#206;;+   > 30 6B CE 3B 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022B3A0C8260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022B3A0C8830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000022B3A0D76E0, 16 bytes long.
 Data: <&#184;s :+           > B8 73 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022B3A0D78C0, 16 bytes long.
 Data: < s :+           > 90 73 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B3A0D2770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000022B3A0D7DC0, 16 bytes long.
 Data: <hs :+           > 68 73 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022B3A0D77D0, 16 bytes long.
 Data: <@s :+           > 40 73 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B3A0D7B40, 16 bytes long.
 Data: < s :+           > 18 73 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022B3A0D7730, 16 bytes long.
 Data: <&#240;r :+           > F0 72 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B3A0D6F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000022B3A0D8450, 16 bytes long.
 Data: <h&#206; :+           > 68 CE 0B 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022B3A0D26B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000022B3A0D7D70, 16 bytes long.
 Data: <@&#206; :+           > 40 CE 0B 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022B3A0D75A0, 16 bytes long.
 Data: < &#206; :+           > 18 CE 0B 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022B3A0D8400, 16 bytes long.
 Data: <&#240;&#205; :+           > F0 CD 0B 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022B3A0D7870, 16 bytes long.
 Data: <&#200;&#205; :+           > C8 CD 0B 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022B3A0D83B0, 16 bytes long.
 Data: <&#160;&#205; :+           > A0 CD 0B 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022B3A0D7F50, 16 bytes long.
 Data: <x&#205; :+           > 78 CD 0B 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B3A0D1C90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000022B3A0D7FA0, 16 bytes long.
 Data: <P&#205; :+           > 50 CD 0B 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022B3A0BCD50, 320 bytes long.
 Data: <&#160;  :+      :+   > A0 7F 0D 3A 2B 02 00 00 90 1C 0D 3A 2B 02 00 00 
{275} normal block at 0x0000022B3A0D7E60, 16 bytes long.
 Data: <&#208;r :+           > D0 72 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022B3A0D7A00, 16 bytes long.
 Data: <&#168;r :+           > A8 72 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B3A0D2710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000022B3A0D7820, 16 bytes long.
 Data: < r :+           > 80 72 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022B3A0D25F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000022B3A0D7D20, 16 bytes long.
 Data: <&#200;q :+           > C8 71 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022B3A0D7CD0, 16 bytes long.
 Data: <&#160;q :+           > A0 71 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022B3A0D8130, 16 bytes long.
 Data: <xq :+           > 78 71 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022B3A0D7C80, 16 bytes long.
 Data: <Pq :+           > 50 71 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022B3A0D7550, 16 bytes long.
 Data: <(q :+           > 28 71 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022B3A0D04B0, 16 bytes long.
 Data: < q :+           > 00 71 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022B3A0CFF60, 16 bytes long.
 Data: <pk :+           > 70 6B 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022B3A0D6B70, 40 bytes long.
 Data: <`&#255; :+    p&#197;;+   > 60 FF 0C 3A 2B 02 00 00 90 70 C5 3B 2B 02 00 00 
{261} normal block at 0x0000022B3A0CFA60, 16 bytes long.
 Data: <&#224;p :+           > E0 70 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022B3A0D0460, 16 bytes long.
 Data: <&#184;p :+           > B8 70 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022B3A0D2530, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000022B3A0CFE20, 16 bytes long.
 Data: < p :+           > 90 70 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022B3A0D7090, 992 bytes long.
 Data: < &#254; :+   0% :+   > 20 FE 0C 3A 2B 02 00 00 30 25 0D 3A 2B 02 00 00 
{93} normal block at 0x0000022B3A0D2170, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000022B3A0D00F0, 16 bytes long.
 Data: <&#208;o :+           > D0 6F 0D 3A 2B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022B3A0D6FD0, 40 bytes long.
 Data: <&#240;  :+   p! :+   > F0 00 0D 3A 2B 02 00 00 70 21 0D 3A 2B 02 00 00 
{70} normal block at 0x0000022B3A0D05F0, 16 bytes long.
 Data: < &#234;nz&#246;           > 80 EA 6E 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022B3A0D06E0, 16 bytes long.
 Data: <@&#233;nz&#246;           > 40 E9 6E 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022B3A0CFC40, 16 bytes long.
 Data: <&#248;Wkz&#246;           > F8 57 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022B3A0CFBA0, 16 bytes long.
 Data: <&#216;Wkz&#246;           > D8 57 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022B3A0CFD30, 16 bytes long.
 Data: <P kz&#246;           > 50 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022B3A0D0640, 16 bytes long.
 Data: <0 kz&#246;           > 30 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022B3A0D0190, 16 bytes long.
 Data: <&#224; kz&#246;           > E0 02 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022B3A0CFC90, 16 bytes long.
 Data: <  kz&#246;           > 10 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022B3A0D0000, 16 bytes long.
 Data: <p kz&#246;           > 70 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022B3A0CFBF0, 16 bytes long.
 Data: < &#192;iz&#246;           > 18 C0 69 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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