Task 38699466

Name test_545-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND2240_1
Workunit 31639810
Created 4 Nov 2026, 9:48:24 UTC
Sent 4 Nov 2026, 9:48:25 UTC
Report deadline 9 Nov 2026, 9:48:25 UTC
Received 4 Nov 2026, 12:26:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 485535
Run time 1 hours 4 min 28 sec
CPU time 56 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.39 MB
Peak swap size 2.37 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:23:45 (10052): wrapper (7.9.26016): starting
12:23:45 (10052): 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
12:23:50 (10052): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:23:50 (10052): 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
13:25:42 (10052): C:/Windows/system32/cmd.exe exited; CPU time 3395.531250
13:25:42 (10052): 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: 51163267 bytes.
Dumping objects ->
{3835416} normal block at 0x0000026220520C70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x00000262205217D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x00000262205213E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835383} normal block at 0x0000026220521990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835372} normal block at 0x0000026220520D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835341} normal block at 0x00000262205CB940, 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) : {3835328} normal block at 0x000002621EA770E0, 8 bytes long.
 Data: <  &#165; b   > 00 00 A5 1E 62 02 00 00 
{3833949} normal block at 0x000002621EA76E10, 8 bytes long.
 Data: <&#160;bf b   > A0 62 66 20 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002621EA81160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002621EA65C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002621EA82790, 16 bytes long.
 Data: < 7&#168; b           > 98 37 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002621EA82B50, 16 bytes long.
 Data: <p7&#168; b           > 70 37 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002621EA7CE90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002621EA826A0, 16 bytes long.
 Data: <H7&#168; b           > 48 37 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002621EA82290, 16 bytes long.
 Data: < 7&#168; b           > 20 37 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002621EA82470, 16 bytes long.
 Data: <&#248;6&#168; b           > F8 36 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002621EA82A60, 16 bytes long.
 Data: <&#208;6&#168; b           > D0 36 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002621EA7B210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002621EA823D0, 16 bytes long.
 Data: < \&#166; b           > 08 5C A6 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002621EA7C8F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002621EA827E0, 16 bytes long.
 Data: <&#224;[&#166; b           > E0 5B A6 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002621EA82240, 16 bytes long.
 Data: <&#184;[&#166; b           > B8 5B A6 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002621EA822E0, 16 bytes long.
 Data: < [&#166; b           > 90 5B A6 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002621EA82740, 16 bytes long.
 Data: <h[&#166; b           > 68 5B A6 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002621EA82BF0, 16 bytes long.
 Data: <@[&#166; b           > 40 5B A6 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002621EA82FB0, 16 bytes long.
 Data: < [&#166; b           > 18 5B A6 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002621EA7CE30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002621EA821A0, 16 bytes long.
 Data: <&#240;Z&#166; b           > F0 5A A6 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002621EA65AF0, 320 bytes long.
 Data: <&#160;!&#168; b   0&#206;&#167; b   > A0 21 A8 1E 62 02 00 00 30 CE A7 1E 62 02 00 00 
{270} normal block at 0x000002621EA82100, 16 bytes long.
 Data: <&#176;6&#168; b           > B0 36 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002621EA82650, 16 bytes long.
 Data: < 6&#168; b           > 88 36 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002621EA7CA10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002621EA82920, 16 bytes long.
 Data: <`6&#168; b           > 60 36 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002621EA7CCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002621EA82600, 16 bytes long.
 Data: <&#168;5&#168; b           > A8 35 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002621EA82F60, 16 bytes long.
 Data: < 5&#168; b           > 80 35 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002621EA82E70, 16 bytes long.
 Data: <X5&#168; b           > 58 35 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002621EA82150, 16 bytes long.
 Data: <05&#168; b           > 30 35 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002621EA82BA0, 16 bytes long.
 Data: < 5&#168; b           > 08 35 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002621EA82380, 16 bytes long.
 Data: <&#224;4&#168; b           > E0 34 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002621EA82A10, 16 bytes long.
 Data: <&#208;&#179;&#167; b           > D0 B3 A7 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002621EA7B3D0, 40 bytes long.
 Data: < *&#168; b   @&#185;\ b   > 10 2A A8 1E 62 02 00 00 40 B9 5C 20 62 02 00 00 
{256} normal block at 0x000002621EA829C0, 16 bytes long.
 Data: <&#192;4&#168; b           > C0 34 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002621EA82D30, 16 bytes long.
 Data: < 4&#168; b           > 98 34 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002621EA7CA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002621EA820B0, 16 bytes long.
 Data: <p4&#168; b           > 70 34 A8 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002621EA83470, 992 bytes long.
 Data: <&#176; &#168; b   p&#202;&#167; b   > B0 20 A8 1E 62 02 00 00 70 CA A7 1E 62 02 00 00 
{88} normal block at 0x000002621EA7D490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002621EA77040, 16 bytes long.
 Data: <0&#184;&#167; b           > 30 B8 A7 1E 62 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002621EA7B830, 40 bytes long.
 Data: <@p&#167; b    &#212;&#167; b   > 40 70 A7 1E 62 02 00 00 90 D4 A7 1E 62 02 00 00 
{65} normal block at 0x000002621EA77360, 16 bytes long.
 Data: < &#234;g&#184;&#247;           > 80 EA 67 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002621EA76CD0, 16 bytes long.
 Data: <@&#233;g&#184;&#247;           > 40 E9 67 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002621EA76C80, 16 bytes long.
 Data: <&#248;Wd&#184;&#247;           > F8 57 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002621EA76F00, 16 bytes long.
 Data: <&#216;Wd&#184;&#247;           > D8 57 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002621EA76B90, 16 bytes long.
 Data: <P d&#184;&#247;           > 50 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002621EA76910, 16 bytes long.
 Data: <0 d&#184;&#247;           > 30 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002621EA76F50, 16 bytes long.
 Data: <&#224; d&#184;&#247;           > E0 02 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002621EA76AF0, 16 bytes long.
 Data: <  d&#184;&#247;           > 10 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002621EA771D0, 16 bytes long.
 Data: <p d&#184;&#247;           > 70 04 64 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002621EA76EB0, 16 bytes long.
 Data: < &#192;b&#184;&#247;           > 18 C0 62 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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