Task 38666080

Name test_946-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND3285_0
Workunit 31609109
Created 25 Oct 2026, 2:02:42 UTC
Sent 25 Oct 2026, 4:01:14 UTC
Report deadline 30 Oct 2026, 4:01:14 UTC
Received 26 Oct 2026, 7:27:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644440
Run time 9 hours 49 min 37 sec
CPU time 9 hours 49 min 37 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 8,090.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.96 MB
Peak swap size 12.90 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:40:24 (58244): wrapper (7.9.26016): starting
17:40:24 (58244): 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
17:40:25 (58244): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:40:25 (58244): 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\32\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\32\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
03:27:04 (58244): C:/Windows/system32/cmd.exe exited; CPU time 35377.109375
03:27:04 (58244): 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: 997808305 bytes.
Dumping objects ->
{3835512} normal block at 0x00000205A253E340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x00000205A07D67D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x00000205A07D6760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835479} normal block at 0x00000205A07D65A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x00000205A07D6680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835437} normal block at 0x00000205A2586500, 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) : {3835424} normal block at 0x00000205A07CF890, 8 bytes long.
 Data: <  &#198;&#160;    > 00 00 C6 A0 05 02 00 00 
{3833965} normal block at 0x00000205A07CF0C0, 8 bytes long.
 Data: < d^&#162;    > 00 64 5E A2 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000205A07C83F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000205A07C0F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000205A07D6A70, 16 bytes long.
 Data: <&#200;{}&#160;            > C8 7B 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000205A07D6D90, 16 bytes long.
 Data: <&#160;{}&#160;            > A0 7B 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000205A07D28A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000205A07D6C00, 16 bytes long.
 Data: <x{}&#160;            > 78 7B 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000205A07D6BB0, 16 bytes long.
 Data: <P{}&#160;            > 50 7B 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000205A07D7560, 16 bytes long.
 Data: <({}&#160;            > 28 7B 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000205A07D6CF0, 16 bytes long.
 Data: < {}&#160;            > 00 7B 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000205A07D66F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000205A07D7510, 16 bytes long.
 Data: <8 |&#160;            > 38 15 7C A0 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000205A07D2CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000205A07D7830, 16 bytes long.
 Data: <  |&#160;            > 10 15 7C A0 05 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000205A07D6E30, 16 bytes long.
 Data: <&#232; |&#160;            > E8 14 7C A0 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000205A07D6C50, 16 bytes long.
 Data: <&#192; |&#160;            > C0 14 7C A0 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000205A07D74C0, 16 bytes long.
 Data: <  |&#160;            > 98 14 7C A0 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000205A07D7790, 16 bytes long.
 Data: <p |&#160;            > 70 14 7C A0 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000205A07D7330, 16 bytes long.
 Data: <H |&#160;            > 48 14 7C A0 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000205A07D27E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000205A07D7740, 16 bytes long.
 Data: <  |&#160;            > 20 14 7C A0 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000205A07C1420, 320 bytes long.
 Data: <@w}&#160;    &#224;'}&#160;    > 40 77 7D A0 05 02 00 00 E0 27 7D A0 05 02 00 00 
{278} normal block at 0x00000205A07D6D40, 16 bytes long.
 Data: <&#224;z}&#160;            > E0 7A 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000205A07D7380, 16 bytes long.
 Data: <&#184;z}&#160;            > B8 7A 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000205A07D2720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000205A07D6AC0, 16 bytes long.
 Data: < z}&#160;            > 90 7A 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000205A07D23C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000205A07D7600, 16 bytes long.
 Data: <&#216;y}&#160;            > D8 79 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000205A07D7290, 16 bytes long.
 Data: <&#176;y}&#160;            > B0 79 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000205A07D7420, 16 bytes long.
 Data: < y}&#160;            > 88 79 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000205A07D6B60, 16 bytes long.
 Data: <`y}&#160;            > 60 79 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000205A07D76F0, 16 bytes long.
 Data: <8y}&#160;            > 38 79 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000205A07D6980, 16 bytes long.
 Data: < y}&#160;            > 10 79 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000205A07D7470, 16 bytes long.
 Data: < b}&#160;            > 20 62 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000205A07D6220, 40 bytes long.
 Data: <pt}&#160;     eX&#162;    > 70 74 7D A0 05 02 00 00 00 65 58 A2 05 02 00 00 
{264} normal block at 0x00000205A07D75B0, 16 bytes long.
 Data: <&#240;x}&#160;            > F0 78 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000205A07D6930, 16 bytes long.
 Data: <&#200;x}&#160;            > C8 78 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000205A07D2A80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000205A07D6E80, 16 bytes long.
 Data: <&#160;x}&#160;            > A0 78 7D A0 05 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000205A07D78A0, 992 bytes long.
 Data: < n}&#160;     *}&#160;    > 80 6E 7D A0 05 02 00 00 80 2A 7D A0 05 02 00 00 
{96} normal block at 0x00000205A07D20C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000205A07CF610, 16 bytes long.
 Data: <&#176; |&#160;            > B0 13 7C A0 05 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000205A07C13B0, 40 bytes long.
 Data: < &#246;|&#160;    &#192; }&#160;    > 10 F6 7C A0 05 02 00 00 C0 20 7D A0 05 02 00 00 
{73} normal block at 0x00000205A07CFFC0, 16 bytes long.
 Data: < &#234;S&#134;&#246;           > 80 EA 53 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000205A07CF160, 16 bytes long.
 Data: <@&#233;S&#134;&#246;           > 40 E9 53 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000205A07CF7A0, 16 bytes long.
 Data: <&#248;WP&#134;&#246;           > F8 57 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000205A07CF070, 16 bytes long.
 Data: <&#216;WP&#134;&#246;           > D8 57 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000205A07CFB60, 16 bytes long.
 Data: <P P&#134;&#246;           > 50 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000205A07CF660, 16 bytes long.
 Data: <0 P&#134;&#246;           > 30 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000205A07CF110, 16 bytes long.
 Data: <&#224; P&#134;&#246;           > E0 02 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000205A07CF200, 16 bytes long.
 Data: <  P&#134;&#246;           > 10 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000205A07CF390, 16 bytes long.
 Data: <p P&#134;&#246;           > 70 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000205A07CF1B0, 16 bytes long.
 Data: < &#192;N&#134;&#246;           > 18 C0 4E 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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