Task 38686672

Name test_553-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND0583_0
Workunit 31628094
Created 28 Oct 2026, 3:49:50 UTC
Sent 28 Oct 2026, 3:49:57 UTC
Report deadline 2 Nov 2026, 3:49:57 UTC
Received 28 Oct 2026, 7:57:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 1 hours 32 min 31 sec
CPU time 1 hours 18 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.03 MB
Peak swap size 5.23 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:26:17 (6260): wrapper (7.9.26016): starting
23:26:17 (6260): 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
23:26:21 (6260): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:26:21 (6260): 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\2\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\2\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
00:56:10 (6260): C:/Windows/system32/cmd.exe exited; CPU time 4684.328125
00:56:10 (6260): 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: 78647903 bytes.
Dumping objects ->
{3835221} normal block at 0x000001AE6C397B20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001AE6C3973B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001AE6C397340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000001AE6C3977A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001AE6C3975E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000001AE6DF6CC90, 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) : {3835133} normal block at 0x000001AE6C367C00, 8 bytes long.
 Data: <  3l&#174;   > 00 00 33 6C AE 01 00 00 
{3833949} normal block at 0x000001AE6C367CF0, 8 bytes long.
 Data: <&#224;&#232;&#233;m&#174;   > E0 E8 E9 6D AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AE6C371D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AE6C35CF90, 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 0x000001AE6C373530, 16 bytes long.
 Data: <&#184;O7l&#174;           > B8 4F 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AE6C373B20, 16 bytes long.
 Data: < O7l&#174;           > 90 4F 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AE6C36C390, 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 0x000001AE6C373AD0, 16 bytes long.
 Data: <hO7l&#174;           > 68 4F 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AE6C372F40, 16 bytes long.
 Data: <@O7l&#174;           > 40 4F 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AE6C3734E0, 16 bytes long.
 Data: < O7l&#174;           > 18 4F 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AE6C373A80, 16 bytes long.
 Data: <&#240;N7l&#174;           > F0 4E 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AE6C36E320, 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 0x000001AE6C373A30, 16 bytes long.
 Data: <&#184;&#227;5l&#174;           > B8 E3 35 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AE6C36C9F0, 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 0x000001AE6C3738F0, 16 bytes long.
 Data: < &#227;5l&#174;           > 90 E3 35 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AE6C373350, 16 bytes long.
 Data: <h&#227;5l&#174;           > 68 E3 35 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AE6C372D10, 16 bytes long.
 Data: <@&#227;5l&#174;           > 40 E3 35 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AE6C3733F0, 16 bytes long.
 Data: < &#227;5l&#174;           > 18 E3 35 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AE6C373300, 16 bytes long.
 Data: <&#240;&#226;5l&#174;           > F0 E2 35 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AE6C373080, 16 bytes long.
 Data: <&#200;&#226;5l&#174;           > C8 E2 35 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AE6C36C990, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000001AE6C3739E0, 16 bytes long.
 Data: <&#160;&#226;5l&#174;           > A0 E2 35 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AE6C35E2A0, 320 bytes long.
 Data: <&#224;97l&#174;    &#201;6l&#174;   > E0 39 37 6C AE 01 00 00 90 C9 36 6C AE 01 00 00 
{270} normal block at 0x000001AE6C3736C0, 16 bytes long.
 Data: <&#208;N7l&#174;           > D0 4E 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AE6C373580, 16 bytes long.
 Data: <&#168;N7l&#174;           > A8 4E 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AE6C36CF30, 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 0x000001AE6C372EF0, 16 bytes long.
 Data: < N7l&#174;           > 80 4E 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AE6C36C4B0, 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 0x000001AE6C373990, 16 bytes long.
 Data: <&#200;M7l&#174;           > C8 4D 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AE6C373030, 16 bytes long.
 Data: <&#160;M7l&#174;           > A0 4D 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AE6C373B70, 16 bytes long.
 Data: <xM7l&#174;           > 78 4D 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AE6C3738A0, 16 bytes long.
 Data: <PM7l&#174;           > 50 4D 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AE6C3737B0, 16 bytes long.
 Data: <(M7l&#174;           > 28 4D 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AE6C373670, 16 bytes long.
 Data: < M7l&#174;           > 00 4D 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AE6C373490, 16 bytes long.
 Data: < &#231;6l&#174;           > 80 E7 36 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AE6C36E780, 40 bytes long.
 Data: < 47l&#174;    &#204;&#246;m&#174;   > 90 34 37 6C AE 01 00 00 90 CC F6 6D AE 01 00 00 
{256} normal block at 0x000001AE6C373760, 16 bytes long.
 Data: <&#224;L7l&#174;           > E0 4C 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AE6C3733A0, 16 bytes long.
 Data: <&#184;L7l&#174;           > B8 4C 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AE6C36C3F0, 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 0x000001AE6C372EA0, 16 bytes long.
 Data: < L7l&#174;           > 90 4C 37 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AE6C374C90, 992 bytes long.
 Data: <&#160;.7l&#174;   &#240;&#195;6l&#174;   > A0 2E 37 6C AE 01 00 00 F0 C3 36 6C AE 01 00 00 
{88} normal block at 0x000001AE6C36C570, 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 0x000001AE6C367F20, 16 bytes long.
 Data: <&#176;&#226;6l&#174;           > B0 E2 36 6C AE 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001AE6C36E2B0, 40 bytes long.
 Data: <  6l&#174;   p&#197;6l&#174;   > 20 7F 36 6C AE 01 00 00 70 C5 36 6C AE 01 00 00 
{65} normal block at 0x000001AE6C367FC0, 16 bytes long.
 Data: < &#234;Q&#201;&#247;           > 80 EA 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AE6C3681A0, 16 bytes long.
 Data: <@&#233;Q&#201;&#247;           > 40 E9 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AE6C367840, 16 bytes long.
 Data: <&#248;WN&#201;&#247;           > F8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AE6C3677A0, 16 bytes long.
 Data: <&#216;WN&#201;&#247;           > D8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AE6C368290, 16 bytes long.
 Data: <P N&#201;&#247;           > 50 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AE6C368150, 16 bytes long.
 Data: <0 N&#201;&#247;           > 30 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AE6C367B10, 16 bytes long.
 Data: <&#224; N&#201;&#247;           > E0 02 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AE6C368470, 16 bytes long.
 Data: <  N&#201;&#247;           > 10 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AE6C3677F0, 16 bytes long.
 Data: <p N&#201;&#247;           > 70 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AE6C368420, 16 bytes long.
 Data: < &#192;L&#201;&#247;           > 18 C0 4C C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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