Task 38681868

Name test_245-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND6089_0
Workunit 31623512
Created 27 Oct 2026, 5:41:37 UTC
Sent 27 Oct 2026, 5:41:45 UTC
Report deadline 1 Nov 2026, 5:41:45 UTC
Received 27 Oct 2026, 7:38:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 36 min 25 sec
CPU time 36 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,104.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.80 MB
Peak swap size 14.34 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:01:13 (14824): wrapper (7.9.26016): starting
09:01:13 (14824): 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
09:01:16 (14824): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:01:16 (14824): 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\21\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\21\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
09:37:54 (14824): C:/Windows/system32/cmd.exe exited; CPU time 2185.046875
09:37:54 (14824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 52354443 bytes.
Dumping objects ->
{3835234} normal block at 0x0000022D02E41520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000022D02E41C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000022D02E41830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x0000022D02E41BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x0000022D02E41050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x0000022D02F35320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x0000022D02F90E70, 180 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) : {3835145} normal block at 0x0000022D01167800, 8 bytes long.
 Data: <    -   > 00 00 0E 01 2D 02 00 00 
{3834543} normal block at 0x0000022D02F90D80, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000022D01167170, 8 bytes long.
 Data: <&#144; &#249; -   > 90 1A F9 02 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000022D01171060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D0115A870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000022D01172C80, 16 bytes long.
 Data: <&#168;B  -           > A8 42 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022D01172CD0, 16 bytes long.
 Data: <&#128;B  -           > 80 42 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022D0116CDB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000022D01172050, 16 bytes long.
 Data: <XB  -           > 58 42 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D01172AA0, 16 bytes long.
 Data: <0B  -           > 30 42 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D01172DC0, 16 bytes long.
 Data: < B  -           > 08 42 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D01172A50, 16 bytes long.
 Data: <&#224;A  -           > E0 41 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D0116B870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000022D01172A00, 16 bytes long.
 Data: <&#200;&#187;  -           > C8 BB 15 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D0116D290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000022D01172910, 16 bytes long.
 Data: <&#160;&#187;  -           > A0 BB 15 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D011725F0, 16 bytes long.
 Data: <x&#187;  -           > 78 BB 15 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D01172C30, 16 bytes long.
 Data: <P&#187;  -           > 50 BB 15 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022D01172410, 16 bytes long.
 Data: <(&#187;  -           > 28 BB 15 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D011723C0, 16 bytes long.
 Data: < &#187;  -           > 00 BB 15 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D011720F0, 16 bytes long.
 Data: <&#216;&#186;  -           > D8 BA 15 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D0116CC30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000022D01172780, 16 bytes long.
 Data: <&#176;&#186;  -           > B0 BA 15 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D0115BAB0, 320 bytes long.
 Data: <&#128;'  -   0&#204;  -   > 80 27 17 01 2D 02 00 00 30 CC 16 01 2D 02 00 00 
{267} normal block at 0x0000022D01172500, 16 bytes long.
 Data: <&#192;A  -           > C0 41 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D011728C0, 16 bytes long.
 Data: < A  -           > 98 41 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D0116CBD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000022D01172D70, 16 bytes long.
 Data: <pA  -           > 70 41 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D0116CE10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000022D01172870, 16 bytes long.
 Data: <&#184;@  -           > B8 40 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D011725A0, 16 bytes long.
 Data: <&#144;@  -           > 90 40 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D01172960, 16 bytes long.
 Data: <h@  -           > 68 40 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022D01172230, 16 bytes long.
 Data: <@@  -           > 40 40 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D011726E0, 16 bytes long.
 Data: < @  -           > 18 40 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022D01172BE0, 16 bytes long.
 Data: <&#240;?  -           > F0 3F 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022D01172B90, 16 bytes long.
 Data: < &#184;  -           > 00 B8 16 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022D0116B800, 40 bytes long.
 Data: <&#144;+  -    S&#243; -   > 90 2B 17 01 2D 02 00 00 20 53 F3 02 2D 02 00 00 
{253} normal block at 0x0000022D01172B40, 16 bytes long.
 Data: <&#208;?  -           > D0 3F 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022D01172550, 16 bytes long.
 Data: <&#168;?  -           > A8 3F 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000022D0116CCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000022D01172690, 16 bytes long.
 Data: <&#128;?  -           > 80 3F 17 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000022D01173F80, 992 bytes long.
 Data: <&#144;&  -   &#240;&#204;  -   > 90 26 17 01 2D 02 00 00 F0 CC 16 01 2D 02 00 00 
{85} normal block at 0x0000022D0116D650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000022D01166F90, 16 bytes long.
 Data: <`&#188;  -           > 60 BC 16 01 2D 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000022D0116BC60, 40 bytes long.
 Data: <&#144;o  -   P&#214;  -   > 90 6F 16 01 2D 02 00 00 50 D6 16 01 2D 02 00 00 
{62} normal block at 0x0000022D01167710, 16 bytes long.
 Data: <&#128;&#234;&#210;~&#246;           > 80 EA D2 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D01166C20, 16 bytes long.
 Data: <@&#233;&#210;~&#246;           > 40 E9 D2 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D011677B0, 16 bytes long.
 Data: <&#248;W&#207;~&#246;           > F8 57 CF 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022D01167620, 16 bytes long.
 Data: <&#216;W&#207;~&#246;           > D8 57 CF 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022D01166D60, 16 bytes long.
 Data: <P &#207;~&#246;           > 50 04 CF 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022D01166BD0, 16 bytes long.
 Data: <0 &#207;~&#246;           > 30 04 CF 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022D011679E0, 16 bytes long.
 Data: <&#224; &#207;~&#246;           > E0 02 CF 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022D011673F0, 16 bytes long.
 Data: <  &#207;~&#246;           > 10 04 CF 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022D011675D0, 16 bytes long.
 Data: <p &#207;~&#246;           > 70 04 CF 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000022D011671C0, 16 bytes long.
 Data: < &#192;&#205;~&#246;           > 18 C0 CD 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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