Task 38699475

Name test_551-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND1057_0
Workunit 31639873
Created 4 Nov 2026, 10:30:40 UTC
Sent 4 Nov 2026, 10:30:43 UTC
Report deadline 9 Nov 2026, 10:30:43 UTC
Received 4 Nov 2026, 16:44:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611392
Run time 1 hours 37 min 52 sec
CPU time 1 hours 28 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.39 MB
Peak swap size 2.32 GB
Peak disk usage 3.40 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:07:22 (1608): wrapper (7.9.26016): starting
16:07:22 (1608): 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
16:07:25 (1608): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:07:25 (1608): 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
17:42:47 (1608): C:/Windows/system32/cmd.exe exited; CPU time 5305.781250
17:42:47 (1608): 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: 64164377 bytes.
Dumping objects ->
{3835193} normal block at 0x0000020C9002D350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000020C9002D5F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000020C9002D200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835160} normal block at 0x0000020C8E50E610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x0000020C8E50E530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835118} normal block at 0x0000020C90074C40, 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) : {3835105} normal block at 0x0000020C8E507EA0, 8 bytes long.
 Data: <  N&#142;    > 00 00 4E 8E 0C 02 00 00 
{3833963} normal block at 0x0000020C8E5081C0, 8 bytes long.
 Data: < &#179;      > 00 B3 08 90 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020C8E512B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020C8E513A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020C8E514410, 16 bytes long.
 Data: <&#232;OQ&#142;            > E8 4F 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020C8E514AA0, 16 bytes long.
 Data: <&#192;OQ&#142;            > C0 4F 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020C8E50D390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020C8E514320, 16 bytes long.
 Data: < OQ&#142;            > 98 4F 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C8E513D80, 16 bytes long.
 Data: <pOQ&#142;            > 70 4F 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020C8E513C40, 16 bytes long.
 Data: <HOQ&#142;            > 48 4F 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020C8E5140A0, 16 bytes long.
 Data: < OQ&#142;            > 20 4F 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C8E50E840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020C8E513F10, 16 bytes long.
 Data: <&#232;9Q&#142;            > E8 39 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020C8E50CDF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020C8E513F60, 16 bytes long.
 Data: <&#192;9Q&#142;            > C0 39 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020C8E514A50, 16 bytes long.
 Data: < 9Q&#142;            > 98 39 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020C8E5142D0, 16 bytes long.
 Data: <p9Q&#142;            > 70 39 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C8E513D30, 16 bytes long.
 Data: <H9Q&#142;            > 48 39 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C8E514870, 16 bytes long.
 Data: < 9Q&#142;            > 20 39 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C8E513C90, 16 bytes long.
 Data: <&#248;8Q&#142;            > F8 38 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C8E50CEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020C8E513CE0, 16 bytes long.
 Data: <&#208;8Q&#142;            > D0 38 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C8E5138D0, 320 bytes long.
 Data: <&#224;<Q&#142;    &#176;&#206;P&#142;    > E0 3C 51 8E 0C 02 00 00 B0 CE 50 8E 0C 02 00 00 
{277} normal block at 0x0000020C8E5149B0, 16 bytes long.
 Data: < OQ&#142;            > 00 4F 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020C8E514050, 16 bytes long.
 Data: <&#216;NQ&#142;            > D8 4E 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C8E50C9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020C8E514820, 16 bytes long.
 Data: <&#176;NQ&#142;            > B0 4E 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C8E50CFD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020C8E514960, 16 bytes long.
 Data: <&#248;MQ&#142;            > F8 4D 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C8E514280, 16 bytes long.
 Data: <&#208;MQ&#142;            > D0 4D 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020C8E5145A0, 16 bytes long.
 Data: <&#168;MQ&#142;            > A8 4D 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020C8E513BF0, 16 bytes long.
 Data: < MQ&#142;            > 80 4D 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020C8E514460, 16 bytes long.
 Data: <XMQ&#142;            > 58 4D 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C8E514780, 16 bytes long.
 Data: <0MQ&#142;            > 30 4D 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020C8E513E20, 16 bytes long.
 Data: < &#233;P&#142;            > 90 E9 50 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020C8E50E990, 40 bytes long.
 Data: < >Q&#142;    @L      > 20 3E 51 8E 0C 02 00 00 40 4C 07 90 0C 02 00 00 
{263} normal block at 0x0000020C8E514230, 16 bytes long.
 Data: < MQ&#142;            > 10 4D 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020C8E514500, 16 bytes long.
 Data: <&#232;LQ&#142;            > E8 4C 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020C8E50CA30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020C8E514A00, 16 bytes long.
 Data: <&#192;LQ&#142;            > C0 4C 51 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020C8E514CC0, 992 bytes long.
 Data: < JQ&#142;    0&#202;P&#142;    > 00 4A 51 8E 0C 02 00 00 30 CA 50 8E 0C 02 00 00 
{95} normal block at 0x0000020C8E50C730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020C8E507A40, 16 bytes long.
 Data: <&#208;&#231;P&#142;            > D0 E7 50 8E 0C 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020C8E50E7D0, 40 bytes long.
 Data: <@zP&#142;    0&#199;P&#142;    > 40 7A 50 8E 0C 02 00 00 30 C7 50 8E 0C 02 00 00 
{72} normal block at 0x0000020C8E507810, 16 bytes long.
 Data: < &#234; &#249;&#246;           > 80 EA 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020C8E508080, 16 bytes long.
 Data: <@&#233; &#249;&#246;           > 40 E9 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020C8E507D60, 16 bytes long.
 Data: <&#248;W&#253;&#248;&#246;           > F8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020C8E5079A0, 16 bytes long.
 Data: <&#216;W&#253;&#248;&#246;           > D8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020C8E5077C0, 16 bytes long.
 Data: <P &#253;&#248;&#246;           > 50 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020C8E507AE0, 16 bytes long.
 Data: <0 &#253;&#248;&#246;           > 30 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020C8E507770, 16 bytes long.
 Data: <&#224; &#253;&#248;&#246;           > E0 02 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020C8E5082B0, 16 bytes long.
 Data: <  &#253;&#248;&#246;           > 10 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020C8E507B30, 16 bytes long.
 Data: <p &#253;&#248;&#246;           > 70 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020C8E507630, 16 bytes long.
 Data: < &#192;&#251;&#248;&#246;           > 18 C0 FB F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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