Task 38660838

Name test_680-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5476_0
Workunit 31604306
Created 24 Oct 2026, 14:48:45 UTC
Sent 24 Oct 2026, 14:58:37 UTC
Report deadline 29 Oct 2026, 14:58:37 UTC
Received 24 Oct 2026, 19:28:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654134
Run time 47 min 16 sec
CPU time 43 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,827.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 525.65 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:54:22 (46376): wrapper (7.9.26016): starting
09:54:22 (46376): 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
09:54:25 (46376): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:54:25 (46376): 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
10:40:18 (46376): C:/Windows/system32/cmd.exe exited; CPU time 2606.625000
10:40:18 (46376): 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: 64896477 bytes.
Dumping objects ->
{3835490} normal block at 0x000001940F3856F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000001940F385680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001940F3855A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835457} normal block at 0x000001940F385370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000001940F385990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835415} normal block at 0x0000019411078DF0, 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) : {3835402} normal block at 0x000001940F37DE00, 8 bytes long.
 Data: <  &#156; &#148;   > 00 00 9C 0F 94 01 00 00 
{3833961} normal block at 0x000001940F37E080, 8 bytes long.
 Data: <&#208;V  &#148;   > D0 56 0D 11 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001940F382400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001940F377280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001940F386640, 16 bytes long.
 Data: <&#248;q8 &#148;           > F8 71 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001940F3868C0, 16 bytes long.
 Data: <&#208;q8 &#148;           > D0 71 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001940F380710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001940F386E60, 16 bytes long.
 Data: <&#168;q8 &#148;           > A8 71 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001940F3862D0, 16 bytes long.
 Data: < q8 &#148;           > 80 71 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001940F386870, 16 bytes long.
 Data: <Xq8 &#148;           > 58 71 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001940F3869B0, 16 bytes long.
 Data: <0q8 &#148;           > 30 71 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001940F385300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001940F3864B0, 16 bytes long.
 Data: <  7 &#148;           > 98 98 37 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001940F3803B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001940F3863C0, 16 bytes long.
 Data: <p 7 &#148;           > 70 98 37 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001940F386280, 16 bytes long.
 Data: <H 7 &#148;           > 48 98 37 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001940F3860A0, 16 bytes long.
 Data: <  7 &#148;           > 20 98 37 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001940F386230, 16 bytes long.
 Data: <&#248;&#151;7 &#148;           > F8 97 37 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001940F386DC0, 16 bytes long.
 Data: <&#208;&#151;7 &#148;           > D0 97 37 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001940F386050, 16 bytes long.
 Data: <&#168;&#151;7 &#148;           > A8 97 37 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001940F3802F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001940F386CD0, 16 bytes long.
 Data: < &#151;7 &#148;           > 80 97 37 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001940F379780, 320 bytes long.
 Data: <&#208;l8 &#148;   &#240; 8 &#148;   > D0 6C 38 0F 94 01 00 00 F0 02 38 0F 94 01 00 00 
{276} normal block at 0x000001940F386820, 16 bytes long.
 Data: < q8 &#148;           > 10 71 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001940F386C80, 16 bytes long.
 Data: <&#232;p8 &#148;           > E8 70 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001940F37FB10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001940F3867D0, 16 bytes long.
 Data: <&#192;p8 &#148;           > C0 70 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001940F37FBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001940F386780, 16 bytes long.
 Data: < p8 &#148;           > 08 70 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001940F386B90, 16 bytes long.
 Data: <&#224;o8 &#148;           > E0 6F 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001940F386190, 16 bytes long.
 Data: <&#184;o8 &#148;           > B8 6F 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001940F386730, 16 bytes long.
 Data: < o8 &#148;           > 90 6F 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001940F385F60, 16 bytes long.
 Data: <ho8 &#148;           > 68 6F 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001940F3861E0, 16 bytes long.
 Data: <@o8 &#148;           > 40 6F 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001940F386140, 16 bytes long.
 Data: <&#192;T8 &#148;           > C0 54 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001940F3854C0, 40 bytes long.
 Data: <@a8 &#148;   &#240;   &#148;   > 40 61 38 0F 94 01 00 00 F0 8D 07 11 94 01 00 00 
{262} normal block at 0x000001940F385F10, 16 bytes long.
 Data: < o8 &#148;           > 20 6F 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001940F386910, 16 bytes long.
 Data: <&#248;n8 &#148;           > F8 6E 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001940F3800B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001940F386D20, 16 bytes long.
 Data: <&#208;n8 &#148;           > D0 6E 38 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001940F386ED0, 992 bytes long.
 Data: < m8 &#148;   &#176; 8 &#148;   > 20 6D 38 0F 94 01 00 00 B0 00 38 0F 94 01 00 00 
{94} normal block at 0x000001940F380410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001940F37E0D0, 16 bytes long.
 Data: < &#199;6 &#148;           > 90 C7 36 0F 94 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001940F36C790, 40 bytes long.
 Data: <&#208;&#224;7 &#148;     8 &#148;   > D0 E0 37 0F 94 01 00 00 10 04 38 0F 94 01 00 00 
{71} normal block at 0x000001940F37DD60, 16 bytes long.
 Data: < &#234;&#158;C&#246;           > 80 EA 9E 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001940F37E8F0, 16 bytes long.
 Data: <@&#233;&#158;C&#246;           > 40 E9 9E 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001940F37DD10, 16 bytes long.
 Data: <&#248;W&#155;C&#246;           > F8 57 9B 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001940F37DF40, 16 bytes long.
 Data: <&#216;W&#155;C&#246;           > D8 57 9B 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001940F37E8A0, 16 bytes long.
 Data: <P &#155;C&#246;           > 50 04 9B 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001940F37E5D0, 16 bytes long.
 Data: <0 &#155;C&#246;           > 30 04 9B 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001940F37DDB0, 16 bytes long.
 Data: <&#224; &#155;C&#246;           > E0 02 9B 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001940F37DB80, 16 bytes long.
 Data: <  &#155;C&#246;           > 10 04 9B 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001940F37E170, 16 bytes long.
 Data: <p &#155;C&#246;           > 70 04 9B 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001940F37E800, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 99 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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