Task 38670646

Name test_367-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND3082_0
Workunit 31612881
Created 25 Oct 2026, 18:10:12 UTC
Sent 25 Oct 2026, 18:10:14 UTC
Report deadline 30 Oct 2026, 18:10:14 UTC
Received 26 Oct 2026, 14:32:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652765
Run time 1 hours 21 min 58 sec
CPU time 1 hours 18 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.30 MB
Peak swap size 12.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:12:52 (1372): wrapper (7.9.26016): starting
14:12:52 (1372): 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
14:12:56 (1372): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:12:56 (1372): 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
15:31:43 (1372): C:/Windows/system32/cmd.exe exited; CPU time 4718.000000
15:31:43 (1372): 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: 56202975 bytes.
Dumping objects ->
{3835186} normal block at 0x000001D6F4424640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001D6F4424C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001D6F44245D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x000001D6F4424B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001D6F44246B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x000001D6F6195970, 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) : {3835098} normal block at 0x000001D6F441F630, 8 bytes long.
 Data: <  &#142;&#244;&#214;   > 00 00 8E F4 D6 01 00 00 
{3833951} normal block at 0x000001D6F441FDB0, 8 bytes long.
 Data: <@4 &#246;&#214;   > 40 34 1F F6 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D6F4420FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D6F4415E90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001D6F4425C40, 16 bytes long.
 Data: <&#184;TB&#244;&#214;           > B8 54 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D6F44256A0, 16 bytes long.
 Data: < TB&#244;&#214;           > 90 54 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6F441E9F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001D6F4425970, 16 bytes long.
 Data: <hTB&#244;&#214;           > 68 54 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D6F4426190, 16 bytes long.
 Data: <@TB&#244;&#214;           > 40 54 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D6F44263C0, 16 bytes long.
 Data: < TB&#244;&#214;           > 18 54 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D6F4426320, 16 bytes long.
 Data: <&#240;SB&#244;&#214;           > F0 53 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D6F4424950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001D6F4426000, 16 bytes long.
 Data: <X&#238;@&#244;&#214;           > 58 EE 40 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6F441E210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001D6F4426140, 16 bytes long.
 Data: <0&#238;@&#244;&#214;           > 30 EE 40 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6F4425790, 16 bytes long.
 Data: < &#238;@&#244;&#214;           > 08 EE 40 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6F4425650, 16 bytes long.
 Data: <&#224;&#237;@&#244;&#214;           > E0 ED 40 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D6F44258D0, 16 bytes long.
 Data: <&#184;&#237;@&#244;&#214;           > B8 ED 40 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D6F44260A0, 16 bytes long.
 Data: < &#237;@&#244;&#214;           > 90 ED 40 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D6F4425600, 16 bytes long.
 Data: <h&#237;@&#244;&#214;           > 68 ED 40 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D6F441E390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001D6F4425FB0, 16 bytes long.
 Data: <@&#237;@&#244;&#214;           > 40 ED 40 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D6F440ED40, 320 bytes long.
 Data: <&#176;_B&#244;&#214;    &#227;A&#244;&#214;   > B0 5F 42 F4 D6 01 00 00 90 E3 41 F4 D6 01 00 00 
{271} normal block at 0x000001D6F44262D0, 16 bytes long.
 Data: <&#208;SB&#244;&#214;           > D0 53 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D6F4426230, 16 bytes long.
 Data: <&#168;SB&#244;&#214;           > A8 53 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D6F441EE10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001D6F4425D30, 16 bytes long.
 Data: < SB&#244;&#214;           > 80 53 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6F441F110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001D6F4425A10, 16 bytes long.
 Data: <&#200;RB&#244;&#214;           > C8 52 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6F44259C0, 16 bytes long.
 Data: <&#160;RB&#244;&#214;           > A0 52 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D6F4425880, 16 bytes long.
 Data: <xRB&#244;&#214;           > 78 52 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D6F441F5E0, 16 bytes long.
 Data: <PRB&#244;&#214;           > 50 52 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D6F441F8B0, 16 bytes long.
 Data: <(RB&#244;&#214;           > 28 52 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D6F441F360, 16 bytes long.
 Data: < RB&#244;&#214;           > 00 52 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D6F441F590, 16 bytes long.
 Data: <&#192;IB&#244;&#214;           > C0 49 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D6F44249C0, 40 bytes long.
 Data: < &#245;A&#244;&#214;   pY &#246;&#214;   > 90 F5 41 F4 D6 01 00 00 70 59 19 F6 D6 01 00 00 
{257} normal block at 0x000001D6F441F7C0, 16 bytes long.
 Data: <&#224;QB&#244;&#214;           > E0 51 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D6F441F310, 16 bytes long.
 Data: <&#184;QB&#244;&#214;           > B8 51 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D6F441E6F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001D6F44200D0, 16 bytes long.
 Data: < QB&#244;&#214;           > 90 51 42 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D6F4425190, 992 bytes long.
 Data: <&#208; B&#244;&#214;   &#240;&#230;A&#244;&#214;   > D0 00 42 F4 D6 01 00 00 F0 E6 41 F4 D6 01 00 00 
{89} normal block at 0x000001D6F441E990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001D6F441F3B0, 16 bytes long.
 Data: <&#160;&#192;@&#244;&#214;           > A0 C0 40 F4 D6 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D6F440C0A0, 40 bytes long.
 Data: <&#176;&#243;A&#244;&#214;    &#233;A&#244;&#214;   > B0 F3 41 F4 D6 01 00 00 90 E9 41 F4 D6 01 00 00 
{66} normal block at 0x000001D6F441FFE0, 16 bytes long.
 Data: < &#234;&#171;&#175;&#247;           > 80 EA AB AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6F441F900, 16 bytes long.
 Data: <@&#233;&#171;&#175;&#247;           > 40 E9 AB AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6F441FEF0, 16 bytes long.
 Data: <&#248;W&#168;&#175;&#247;           > F8 57 A8 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6F441F680, 16 bytes long.
 Data: <&#216;W&#168;&#175;&#247;           > D8 57 A8 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6F441F9F0, 16 bytes long.
 Data: <P &#168;&#175;&#247;           > 50 04 A8 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D6F441F860, 16 bytes long.
 Data: <0 &#168;&#175;&#247;           > 30 04 A8 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D6F441FF90, 16 bytes long.
 Data: <&#224; &#168;&#175;&#247;           > E0 02 A8 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D6F441F4F0, 16 bytes long.
 Data: <  &#168;&#175;&#247;           > 10 04 A8 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D6F441FA40, 16 bytes long.
 Data: <p &#168;&#175;&#247;           > 70 04 A8 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D6F441F450, 16 bytes long.
 Data: < &#192;&#166;&#175;&#247;           > 18 C0 A6 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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