Task 38698960

Name test_971-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND7838_0
Workunit 31639418
Created 3 Nov 2026, 8:32:52 UTC
Sent 3 Nov 2026, 8:32:53 UTC
Report deadline 8 Nov 2026, 8:32:53 UTC
Received 3 Nov 2026, 14:37:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611392
Run time 1 hours 34 min 33 sec
CPU time 1 hours 25 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.09 MB
Peak swap size 2.31 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:04:24 (5548): wrapper (7.9.26016): starting
14:04:24 (5548): 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
14:04:26 (5548): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:04:26 (5548): 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
15:36:47 (5548): C:/Windows/system32/cmd.exe exited; CPU time 5139.828125
15:36:47 (5548): 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: 63065315 bytes.
Dumping objects ->
{3835193} normal block at 0x000001C11C2DC3C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001C11C2DCBA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001C11C2DC190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835160} normal block at 0x000001C11A79D5A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000001C11A79D530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835118} normal block at 0x000001C11C323850, 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) : {3835105} normal block at 0x000001C11A796F70, 8 bytes long.
 Data: <    &#193;   > 00 00 12 1C C1 01 00 00 
{3833963} normal block at 0x000001C11A7976F0, 8 bytes long.
 Data: < 88 &#193;   > 80 38 38 1C C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C11A7A16A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C11A7A25E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001C11A7A30E0, 16 bytes long.
 Data: <&#200;=z &#193;           > C8 3D 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C11A7A2820, 16 bytes long.
 Data: <&#160;=z &#193;           > A0 3D 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C11A79B6B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001C11A7A27D0, 16 bytes long.
 Data: <x=z &#193;           > 78 3D 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C11A7A2AF0, 16 bytes long.
 Data: <P=z &#193;           > 50 3D 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C11A7A2780, 16 bytes long.
 Data: <(=z &#193;           > 28 3D 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C11A7A2FF0, 16 bytes long.
 Data: < =z &#193;           > 00 3D 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C11A79D8B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001C11A7A2E60, 16 bytes long.
 Data: <x%z &#193;           > 78 25 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C11A79C190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001C11A7A2B40, 16 bytes long.
 Data: <P%z &#193;           > 50 25 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C11A7A34F0, 16 bytes long.
 Data: <(%z &#193;           > 28 25 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C11A7A33B0, 16 bytes long.
 Data: < %z &#193;           > 00 25 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C11A7A3630, 16 bytes long.
 Data: <&#216;$z &#193;           > D8 24 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C11A7A2FA0, 16 bytes long.
 Data: <&#176;$z &#193;           > B0 24 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C11A7A2CD0, 16 bytes long.
 Data: < $z &#193;           > 88 24 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C11A79C5B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001C11A7A35E0, 16 bytes long.
 Data: <`$z &#193;           > 60 24 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C11A7A2460, 320 bytes long.
 Data: <&#224;5z &#193;   &#176;&#197;y &#193;   > E0 35 7A 1A C1 01 00 00 B0 C5 79 1A C1 01 00 00 
{277} normal block at 0x000001C11A7A3450, 16 bytes long.
 Data: <&#224;<z &#193;           > E0 3C 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C11A7A2AA0, 16 bytes long.
 Data: <&#184;<z &#193;           > B8 3C 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C11A79C550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001C11A7A2F00, 16 bytes long.
 Data: < <z &#193;           > 90 3C 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C11A79C4F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001C11A7A2E10, 16 bytes long.
 Data: <&#216;;z &#193;           > D8 3B 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C11A7A3360, 16 bytes long.
 Data: <&#176;;z &#193;           > B0 3B 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C11A7A2BE0, 16 bytes long.
 Data: < ;z &#193;           > 88 3B 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C11A7A3090, 16 bytes long.
 Data: <`;z &#193;           > 60 3B 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C11A7A31D0, 16 bytes long.
 Data: <8;z &#193;           > 38 3B 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C11A7A2EB0, 16 bytes long.
 Data: < ;z &#193;           > 10 3B 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C11A7A3400, 16 bytes long.
 Data: <P&#212;y &#193;           > 50 D4 79 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C11A79D450, 40 bytes long.
 Data: < 4z &#193;   P82 &#193;   > 00 34 7A 1A C1 01 00 00 50 38 32 1C C1 01 00 00 
{263} normal block at 0x000001C11A7A2A50, 16 bytes long.
 Data: <&#240;:z &#193;           > F0 3A 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C11A7A2D20, 16 bytes long.
 Data: <&#200;:z &#193;           > C8 3A 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C11A79C070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001C11A7A2D70, 16 bytes long.
 Data: <&#160;:z &#193;           > A0 3A 7A 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C11A7A3AA0, 992 bytes long.
 Data: <p-z &#193;   p&#192;y &#193;   > 70 2D 7A 1A C1 01 00 00 70 C0 79 1A C1 01 00 00 
{95} normal block at 0x000001C11A79BCB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001C11A797380, 16 bytes long.
 Data: < &#211;y &#193;           > 00 D3 79 1A C1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C11A79D300, 40 bytes long.
 Data: < sy &#193;   &#176;&#188;y &#193;   > 80 73 79 1A C1 01 00 00 B0 BC 79 1A C1 01 00 00 
{72} normal block at 0x000001C11A7970B0, 16 bytes long.
 Data: < &#234;&#223; &#246;           > 80 EA DF 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C11A796FC0, 16 bytes long.
 Data: <@&#233;&#223; &#246;           > 40 E9 DF 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C11A797740, 16 bytes long.
 Data: <&#248;W&#220; &#246;           > F8 57 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C11A797150, 16 bytes long.
 Data: <&#216;W&#220; &#246;           > D8 57 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C11A797290, 16 bytes long.
 Data: <P &#220; &#246;           > 50 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C11A796DE0, 16 bytes long.
 Data: <0 &#220; &#246;           > 30 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C11A797650, 16 bytes long.
 Data: <&#224; &#220; &#246;           > E0 02 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C11A7973D0, 16 bytes long.
 Data: <  &#220; &#246;           > 10 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C11A797330, 16 bytes long.
 Data: <p &#220; &#246;           > 70 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C11A797600, 16 bytes long.
 Data: < &#192;&#218; &#246;           > 18 C0 DA 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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