Task 38665321

Name test_984-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND7078_1
Workunit 31607601
Created 25 Oct 2026, 1:02:05 UTC
Sent 25 Oct 2026, 1:04:50 UTC
Report deadline 30 Oct 2026, 1:04:50 UTC
Received 25 Oct 2026, 15:08:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654728
Run time 1 hours 9 min 48 sec
CPU time 1 hours 4 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.95 MB
Peak swap size 3.70 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:59:54 (8752): wrapper (7.9.26016): starting
08:59:54 (8752): 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
08:59:56 (8752): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:59:56 (8752): 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
10:08:22 (8752): C:/Windows/system32/cmd.exe exited; CPU time 3881.734375
10:08:22 (8752): 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: 51421235 bytes.
Dumping objects ->
{3835276} normal block at 0x0000026F4D3C4A30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000026F4D3C4950, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000026F4D3C49C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000026F4D3C4720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000026F4D3C46B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000026F4F074B60, 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) : {3835188} normal block at 0x0000026F4D3BFE90, 8 bytes long.
 Data: <  &#238;No   > 00 00 EE 4E 6F 02 00 00 
{3833957} normal block at 0x0000026F4D3BF580, 8 bytes long.
 Data: <&#208;H Oo   > D0 48 10 4F 6F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026F4D3C0C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026F4D3B66D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000026F4D3C5730, 16 bytes long.
 Data: <&#168;T<Mo           > A8 54 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026F4D3C5B40, 16 bytes long.
 Data: < T<Mo           > 80 54 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026F4D3BE6B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000026F4D3C62C0, 16 bytes long.
 Data: <XT<Mo           > 58 54 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026F4D3C56E0, 16 bytes long.
 Data: <0T<Mo           > 30 54 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026F4D3C5D20, 16 bytes long.
 Data: < T<Mo           > 08 54 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026F4D3C6090, 16 bytes long.
 Data: <&#224;S<Mo           > E0 53 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026F4D3C4B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000026F4D3C6180, 16 bytes long.
 Data: < &#142;;Mo           > 98 8E 3B 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026F4D3BE650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000026F4D3C5AF0, 16 bytes long.
 Data: <p&#142;;Mo           > 70 8E 3B 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026F4D3C6270, 16 bytes long.
 Data: <H&#142;;Mo           > 48 8E 3B 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026F4D3C5690, 16 bytes long.
 Data: < &#142;;Mo           > 20 8E 3B 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026F4D3C5CD0, 16 bytes long.
 Data: <&#248; ;Mo           > F8 8D 3B 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026F4D3C6040, 16 bytes long.
 Data: <&#208; ;Mo           > D0 8D 3B 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026F4D3C6450, 16 bytes long.
 Data: <&#168; ;Mo           > A8 8D 3B 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026F4D3BE770, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000026F4D3C5EB0, 16 bytes long.
 Data: <  ;Mo           > 80 8D 3B 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026F4D3B8D80, 320 bytes long.
 Data: <&#176;^<Mo   p&#231;;Mo   > B0 5E 3C 4D 6F 02 00 00 70 E7 3B 4D 6F 02 00 00 
{274} normal block at 0x0000026F4D3C5780, 16 bytes long.
 Data: <&#192;S<Mo           > C0 53 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026F4D3C5DC0, 16 bytes long.
 Data: < S<Mo           > 98 53 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026F4D3BEF50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000026F4D3C6130, 16 bytes long.
 Data: <pS<Mo           > 70 53 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026F4D3BE950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000026F4D3C5A00, 16 bytes long.
 Data: <&#184;R<Mo           > B8 52 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026F4D3C60E0, 16 bytes long.
 Data: < R<Mo           > 90 52 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026F4D3C5640, 16 bytes long.
 Data: <hR<Mo           > 68 52 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026F4D3C58C0, 16 bytes long.
 Data: <@R<Mo           > 40 52 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026F4D3C0430, 16 bytes long.
 Data: < R<Mo           > 18 52 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026F4D3C0250, 16 bytes long.
 Data: <&#240;Q<Mo           > F0 51 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026F4D3C0200, 16 bytes long.
 Data: < D<Mo           > 10 44 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026F4D3C4410, 40 bytes long.
 Data: <  <Mo   `K Oo   > 00 02 3C 4D 6F 02 00 00 60 4B 07 4F 6F 02 00 00 
{260} normal block at 0x0000026F4D3C0020, 16 bytes long.
 Data: <&#208;Q<Mo           > D0 51 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026F4D3BFF80, 16 bytes long.
 Data: <&#168;Q<Mo           > A8 51 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026F4D3BEB30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000026F4D3BFBC0, 16 bytes long.
 Data: < Q<Mo           > 80 51 3C 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026F4D3C5180, 992 bytes long.
 Data: <&#192;&#251;;Mo   0&#235;;Mo   > C0 FB 3B 4D 6F 02 00 00 30 EB 3B 4D 6F 02 00 00 
{92} normal block at 0x0000026F4D3BEBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000026F4D3BF670, 16 bytes long.
 Data: <&#192;&#238;:Mo           > C0 EE 3A 4D 6F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026F4D3AEEC0, 40 bytes long.
 Data: <p&#246;;Mo   &#240;&#235;;Mo   > 70 F6 3B 4D 6F 02 00 00 F0 EB 3B 4D 6F 02 00 00 
{69} normal block at 0x0000026F4D3C0160, 16 bytes long.
 Data: < &#234; z&#246;           > 80 EA 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026F4D3BF9E0, 16 bytes long.
 Data: <@&#233; z&#246;           > 40 E9 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026F4D3C01B0, 16 bytes long.
 Data: <&#248;W z&#246;           > F8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026F4D3BFD00, 16 bytes long.
 Data: <&#216;W z&#246;           > D8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026F4D3BFDF0, 16 bytes long.
 Data: <P  z&#246;           > 50 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026F4D3BF4E0, 16 bytes long.
 Data: <0  z&#246;           > 30 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026F4D3C0110, 16 bytes long.
 Data: <&#224;  z&#246;           > E0 02 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026F4D3BF710, 16 bytes long.
 Data: <   z&#246;           > 10 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026F4D3BF760, 16 bytes long.
 Data: <p  z&#246;           > 70 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026F4D3BFFD0, 16 bytes long.
 Data: < &#192; z&#246;           > 18 C0 14 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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