Task 38679055

Name test_441-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND3934_0
Workunit 31620851
Created 26 Oct 2026, 19:19:41 UTC
Sent 26 Oct 2026, 19:19:52 UTC
Report deadline 31 Oct 2026, 19:19:52 UTC
Received 26 Oct 2026, 19:38:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 17 min 43 sec
CPU time 16 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.95 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:20:44 (31312): wrapper (7.9.26016): starting
20:20:44 (31312): 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
20:20:45 (31312): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:20:45 (31312): 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\1\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\1\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
20:37:49 (31312): C:/Windows/system32/cmd.exe exited; CPU time 1014.734375
20:37:49 (31312): 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: 16475843 bytes.
Dumping objects ->
{3835247} normal block at 0x00000191889478A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000019188947830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000191889477C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x00000191889479F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000019188947750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x000001918A767F10, 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) : {3835159} normal block at 0x000001918893FEE0, 8 bytes long.
 Data: <  &#145; &#145;   > 00 00 91 88 91 01 00 00 
{3833965} normal block at 0x000001918893FD00, 8 bytes long.
 Data: <`&#231;g&#138;&#145;   > 60 E7 67 8A 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019188943CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000191889386C0, 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 0x00000191889487E0, 16 bytes long.
 Data: <8&#143;&#148; &#145;           > 38 8F 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019188947D40, 16 bytes long.
 Data: < &#143;&#148; &#145;           > 10 8F 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000191889424B0, 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 0x0000019188948790, 16 bytes long.
 Data: <&#232;&#142;&#148; &#145;           > E8 8E 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000191889484C0, 16 bytes long.
 Data: <&#192;&#142;&#148; &#145;           > C0 8E 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000191889486A0, 16 bytes long.
 Data: < &#142;&#148; &#145;           > 98 8E 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019188948420, 16 bytes long.
 Data: <p&#142;&#148; &#145;           > 70 8E 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019188947600, 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 0x0000019188947DE0, 16 bytes long.
 Data: <&#248;&#182;&#147; &#145;           > F8 B6 93 88 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000191889427B0, 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 0x0000019188947F20, 16 bytes long.
 Data: <&#208;&#182;&#147; &#145;           > D0 B6 93 88 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019188948600, 16 bytes long.
 Data: <&#168;&#182;&#147; &#145;           > A8 B6 93 88 91 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000191889483D0, 16 bytes long.
 Data: < &#182;&#147; &#145;           > 80 B6 93 88 91 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000191889482E0, 16 bytes long.
 Data: <X&#182;&#147; &#145;           > 58 B6 93 88 91 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019188948AB0, 16 bytes long.
 Data: <0&#182;&#147; &#145;           > 30 B6 93 88 91 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019188948470, 16 bytes long.
 Data: < &#182;&#147; &#145;           > 08 B6 93 88 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019188942ED0, 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 0x0000019188948970, 16 bytes long.
 Data: <&#224;&#181;&#147; &#145;           > E0 B5 93 88 91 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001918893B5E0, 320 bytes long.
 Data: <p&#137;&#148; &#145;   &#208;.&#148; &#145;   > 70 89 94 88 91 01 00 00 D0 2E 94 88 91 01 00 00 
{278} normal block at 0x0000019188948290, 16 bytes long.
 Data: <P&#142;&#148; &#145;           > 50 8E 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000191889488D0, 16 bytes long.
 Data: <(&#142;&#148; &#145;           > 28 8E 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019188942210, 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 0x0000019188948060, 16 bytes long.
 Data: < &#142;&#148; &#145;           > 00 8E 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019188942E70, 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 0x0000019188948B50, 16 bytes long.
 Data: <H&#141;&#148; &#145;           > 48 8D 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000191889485B0, 16 bytes long.
 Data: < &#141;&#148; &#145;           > 20 8D 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019188948560, 16 bytes long.
 Data: <&#248;&#140;&#148; &#145;           > F8 8C 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019188948380, 16 bytes long.
 Data: <&#208;&#140;&#148; &#145;           > D0 8C 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019188948740, 16 bytes long.
 Data: <&#168;&#140;&#148; &#145;           > A8 8C 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019188947CF0, 16 bytes long.
 Data: < &#140;&#148; &#145;           > 80 8C 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019188947E30, 16 bytes long.
 Data: <@t&#148; &#145;           > 40 74 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019188947440, 40 bytes long.
 Data: <0~&#148; &#145;     v&#138;&#145;   > 30 7E 94 88 91 01 00 00 10 7F 76 8A 91 01 00 00 
{264} normal block at 0x0000019188948650, 16 bytes long.
 Data: <`&#140;&#148; &#145;           > 60 8C 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000191889481A0, 16 bytes long.
 Data: <8&#140;&#148; &#145;           > 38 8C 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019188942810, 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 0x0000019188948330, 16 bytes long.
 Data: < &#140;&#148; &#145;           > 10 8C 94 88 91 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019188948C10, 992 bytes long.
 Data: <0 &#148; &#145;    (&#148; &#145;   > 30 83 94 88 91 01 00 00 10 28 94 88 91 01 00 00 
{96} normal block at 0x00000191889425D0, 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 0x0000019188940200, 16 bytes long.
 Data: <&#192; &#147; &#145;           > C0 12 93 88 91 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000191889312C0, 40 bytes long.
 Data: <  &#148; &#145;   &#208;%&#148; &#145;   > 00 02 94 88 91 01 00 00 D0 25 94 88 91 01 00 00 
{73} normal block at 0x000001918893F8A0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA FF 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001918893FCB0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 FF 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001918893F850, 16 bytes long.
 Data: <&#248;W&#252; &#246;           > F8 57 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019188940340, 16 bytes long.
 Data: <&#216;W&#252; &#246;           > D8 57 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019188940750, 16 bytes long.
 Data: <P &#252; &#246;           > 50 04 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001918893FDA0, 16 bytes long.
 Data: <0 &#252; &#246;           > 30 04 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000191889406B0, 16 bytes long.
 Data: <&#224; &#252; &#246;           > E0 02 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019188940070, 16 bytes long.
 Data: <  &#252; &#246;           > 10 04 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000191889402F0, 16 bytes long.
 Data: <p &#252; &#246;           > 70 04 FC 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019188940660, 16 bytes long.
 Data: < &#192;&#250; &#246;           > 18 C0 FA 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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