Task 38689018

Name test_645-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND1831_0
Workunit 31630304
Created 28 Oct 2026, 17:41:48 UTC
Sent 28 Oct 2026, 17:41:51 UTC
Report deadline 2 Nov 2026, 17:41:51 UTC
Received 28 Oct 2026, 18:18:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649517
Run time 35 min 51 sec
CPU time 32 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.39 MB
Peak swap size 9.88 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:43:11 (24504): wrapper (7.9.26016): starting
18:43:11 (24504): 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
18:43:13 (24504): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:43:13 (24504): 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
19:17:52 (24504): C:/Windows/system32/cmd.exe exited; CPU time 1966.265625
19:17:52 (24504): 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: 46342401 bytes.
Dumping objects ->
{3835230} normal block at 0x000001936224E520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001936224E7C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001936224E8A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000001936224E130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001936224DDB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000001936219DDD0, 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) : {3835142} normal block at 0x0000019362175F10, 8 bytes long.
 Data: <   b&#147;   > 00 00 0E 62 93 01 00 00 
{3833989} normal block at 0x00000193621765F0, 8 bytes long.
 Data: <`&#235;&#216;c&#147;   > 60 EB D8 63 93 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001936216AE10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001936216B180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x000001936217A670, 16 bytes long.
 Data: < &#177; b&#147;           > 88 B1 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001936217A2B0, 16 bytes long.
 Data: <`&#177; b&#147;           > 60 B1 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000193621730B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x000001936217ACB0, 16 bytes long.
 Data: <8&#177; b&#147;           > 38 B1 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001936217ABC0, 16 bytes long.
 Data: < &#177; b&#147;           > 10 B1 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001936217A990, 16 bytes long.
 Data: <&#232;&#176; b&#147;           > E8 B0 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001936217AC10, 16 bytes long.
 Data: <&#192;&#176; b&#147;           > C0 B0 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000019362178B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x000001936217AB70, 16 bytes long.
 Data: <&#184;% b&#147;           > B8 25 16 62 93 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000019362172630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x000001936217A580, 16 bytes long.
 Data: < % b&#147;           > 90 25 16 62 93 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001936217A170, 16 bytes long.
 Data: <h% b&#147;           > 68 25 16 62 93 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001936217A940, 16 bytes long.
 Data: <@% b&#147;           > 40 25 16 62 93 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001936217A620, 16 bytes long.
 Data: < % b&#147;           > 18 25 16 62 93 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001936217A210, 16 bytes long.
 Data: <&#240;$ b&#147;           > F0 24 16 62 93 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019362179F90, 16 bytes long.
 Data: <&#200;$ b&#147;           > C8 24 16 62 93 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019362172930, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x000001936217AAD0, 16 bytes long.
 Data: <&#160;$ b&#147;           > A0 24 16 62 93 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000193621624A0, 320 bytes long.
 Data: <&#208;&#170; b&#147;   0) b&#147;   > D0 AA 17 62 93 01 00 00 30 29 17 62 93 01 00 00 
{290} normal block at 0x0000019362179EF0, 16 bytes long.
 Data: <&#160;&#176; b&#147;           > A0 B0 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001936217A3A0, 16 bytes long.
 Data: <x&#176; b&#147;           > 78 B0 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019362172CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x000001936217A7B0, 16 bytes long.
 Data: <P&#176; b&#147;           > 50 B0 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000193621725D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x000001936217A0D0, 16 bytes long.
 Data: < &#175; b&#147;           > 98 AF 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001936217AC60, 16 bytes long.
 Data: <p&#175; b&#147;           > 70 AF 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001936217A760, 16 bytes long.
 Data: <H&#175; b&#147;           > 48 AF 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001936217A440, 16 bytes long.
 Data: < &#175; b&#147;           > 20 AF 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001936217A1C0, 16 bytes long.
 Data: <&#248;&#174; b&#147;           > F8 AE 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001936217A8F0, 16 bytes long.
 Data: <&#208;&#174; b&#147;           > D0 AE 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001936217A260, 16 bytes long.
 Data: <&#176;&#138; b&#147;           > B0 8A 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019362178AB0, 40 bytes long.
 Data: <`&#162; b&#147;   &#208;&#221; b&#147;   > 60 A2 17 62 93 01 00 00 D0 DD 19 62 93 01 00 00 
{276} normal block at 0x0000019362179FE0, 16 bytes long.
 Data: <&#176;&#174; b&#147;           > B0 AE 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001936217A080, 16 bytes long.
 Data: < &#174; b&#147;           > 88 AE 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019362172570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x000001936217AA30, 16 bytes long.
 Data: <`&#174; b&#147;           > 60 AE 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001936217AE60, 992 bytes long.
 Data: <0&#170; b&#147;   p% b&#147;   > 30 AA 17 62 93 01 00 00 70 25 17 62 93 01 00 00 
{108} normal block at 0x0000019362172E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x00000193621769B0, 16 bytes long.
 Data: <`&#137; b&#147;           > 60 89 17 62 93 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000019362178960, 40 bytes long.
 Data: <&#176;i b&#147;   p. b&#147;   > B0 69 17 62 93 01 00 00 70 2E 17 62 93 01 00 00 
{85} normal block at 0x0000019362175FB0, 16 bytes long.
 Data: < &#234;&#170;R&#247;           > 80 EA AA 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000019362176780, 16 bytes long.
 Data: <@&#233;&#170;R&#247;           > 40 E9 AA 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000019362176A00, 16 bytes long.
 Data: <&#248;W&#167;R&#247;           > F8 57 A7 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000193621762D0, 16 bytes long.
 Data: <&#216;W&#167;R&#247;           > D8 57 A7 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000019362176A50, 16 bytes long.
 Data: <P &#167;R&#247;           > 50 04 A7 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000019362176640, 16 bytes long.
 Data: <0 &#167;R&#247;           > 30 04 A7 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000019362176460, 16 bytes long.
 Data: <&#224; &#167;R&#247;           > E0 02 A7 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000193621765A0, 16 bytes long.
 Data: <  &#167;R&#247;           > 10 04 A7 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000019362176B40, 16 bytes long.
 Data: <p &#167;R&#247;           > 70 04 A7 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000019362176320, 16 bytes long.
 Data: < &#192;&#165;R&#247;           > 18 C0 A5 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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