Task 38679985

Name test_969-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND2052_1
Workunit 31621629
Created 26 Oct 2026, 22:26:05 UTC
Sent 26 Oct 2026, 22:26:07 UTC
Report deadline 31 Oct 2026, 22:26:07 UTC
Received 26 Oct 2026, 23:26:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615074
Run time 59 min 11 sec
CPU time 54 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,856.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.49 MB
Peak swap size 11.28 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:28:36 (15940): wrapper (7.9.26016): starting
23:28:36 (15940): 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
23:28:38 (15940): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:28:38 (15940): 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\31\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\31\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
00:25:39 (15940): C:/Windows/system32/cmd.exe exited; CPU time 3245.953125
00:25:39 (15940): 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: 47710023 bytes.
Dumping objects ->
{3835220} normal block at 0x000001A2B3706E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001A2B3706930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001A2B3706770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001A2B37060E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001A2B3706CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001A2B5473760, 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) : {3835132} normal block at 0x000001A2B36D7E40, 8 bytes long.
 Data: <  h&#179;&#162;   > 00 00 68 B3 A2 01 00 00 
{3833949} normal block at 0x000001A2B36D8480, 8 bytes long.
 Data: <p&#170;l&#179;&#162;   > 70 AA 6C B3 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001A2B36E1DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A2B36CE800, 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 0x000001A2B36E3200, 16 bytes long.
 Data: <&#168;>n&#179;&#162;           > A8 3E 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A2B36E3840, 16 bytes long.
 Data: < >n&#179;&#162;           > 80 3E 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A2B36DE120, 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 0x000001A2B36E3750, 16 bytes long.
 Data: <X>n&#179;&#162;           > 58 3E 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A2B36E31B0, 16 bytes long.
 Data: <0>n&#179;&#162;           > 30 3E 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2B36E3B10, 16 bytes long.
 Data: < >n&#179;&#162;           > 08 3E 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2B36E3160, 16 bytes long.
 Data: <&#224;=n&#179;&#162;           > E0 3D 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2B36DCA80, 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 0x000001A2B36E2E40, 16 bytes long.
 Data: <(&#214;l&#179;&#162;           > 28 D6 6C B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A2B36DEAE0, 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 0x000001A2B36E3700, 16 bytes long.
 Data: < &#214;l&#179;&#162;           > 00 D6 6C B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2B36E37F0, 16 bytes long.
 Data: <&#216;&#213;l&#179;&#162;           > D8 D5 6C B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2B36E37A0, 16 bytes long.
 Data: <&#176;&#213;l&#179;&#162;           > B0 D5 6C B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A2B36E3AC0, 16 bytes long.
 Data: < &#213;l&#179;&#162;           > 88 D5 6C B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A2B36E3480, 16 bytes long.
 Data: <`&#213;l&#179;&#162;           > 60 D5 6C B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A2B36E36B0, 16 bytes long.
 Data: <8&#213;l&#179;&#162;           > 38 D5 6C B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A2B36DE0C0, 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 0x000001A2B36E3930, 16 bytes long.
 Data: < &#213;l&#179;&#162;           > 10 D5 6C B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2B36CD510, 320 bytes long.
 Data: <09n&#179;&#162;   &#192;&#224;m&#179;&#162;   > 30 39 6E B3 A2 01 00 00 C0 E0 6D B3 A2 01 00 00 
{270} normal block at 0x000001A2B36E35C0, 16 bytes long.
 Data: <&#192;=n&#179;&#162;           > C0 3D 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2B36E3A70, 16 bytes long.
 Data: < =n&#179;&#162;           > 98 3D 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A2B36DEA20, 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 0x000001A2B36E3660, 16 bytes long.
 Data: <p=n&#179;&#162;           > 70 3D 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2B36DEB40, 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 0x000001A2B36E39D0, 16 bytes long.
 Data: <&#184;<n&#179;&#162;           > B8 3C 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A2B36E3570, 16 bytes long.
 Data: < <n&#179;&#162;           > 90 3C 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A2B36E3520, 16 bytes long.
 Data: <h<n&#179;&#162;           > 68 3C 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A2B36E2C60, 16 bytes long.
 Data: <@<n&#179;&#162;           > 40 3C 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A2B36E3250, 16 bytes long.
 Data: < <n&#179;&#162;           > 18 3C 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A2B36E2D00, 16 bytes long.
 Data: <&#240;;n&#179;&#162;           > F0 3B 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A2B36E33E0, 16 bytes long.
 Data: <@&#204;m&#179;&#162;           > 40 CC 6D B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A2B36DCC40, 40 bytes long.
 Data: <&#224;3n&#179;&#162;   `7G&#181;&#162;   > E0 33 6E B3 A2 01 00 00 60 37 47 B5 A2 01 00 00 
{256} normal block at 0x000001A2B36E2BC0, 16 bytes long.
 Data: <&#208;;n&#179;&#162;           > D0 3B 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A2B36E2C10, 16 bytes long.
 Data: <&#168;;n&#179;&#162;           > A8 3B 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A2B36DE900, 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 0x000001A2B36E3110, 16 bytes long.
 Data: < ;n&#179;&#162;           > 80 3B 6E B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A2B36E3B80, 992 bytes long.
 Data: < 1n&#179;&#162;    &#233;m&#179;&#162;   > 10 31 6E B3 A2 01 00 00 00 E9 6D B3 A2 01 00 00 
{88} normal block at 0x000001A2B36DE060, 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 0x000001A2B36D7C60, 16 bytes long.
 Data: <&#160;&#201;m&#179;&#162;           > A0 C9 6D B3 A2 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001A2B36DC9A0, 40 bytes long.
 Data: <`|m&#179;&#162;   `&#224;m&#179;&#162;   > 60 7C 6D B3 A2 01 00 00 60 E0 6D B3 A2 01 00 00 
{65} normal block at 0x000001A2B36D87A0, 16 bytes long.
 Data: < &#234;Q&#203;&#247;           > 80 EA 51 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A2B36D8160, 16 bytes long.
 Data: <@&#233;Q&#203;&#247;           > 40 E9 51 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A2B36D8980, 16 bytes long.
 Data: <&#248;WN&#203;&#247;           > F8 57 4E CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A2B36D7D00, 16 bytes long.
 Data: <&#216;WN&#203;&#247;           > D8 57 4E CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A2B36D7F80, 16 bytes long.
 Data: <P N&#203;&#247;           > 50 04 4E CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A2B36D8930, 16 bytes long.
 Data: <0 N&#203;&#247;           > 30 04 4E CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A2B36D8890, 16 bytes long.
 Data: <&#224; N&#203;&#247;           > E0 02 4E CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A2B36D7B70, 16 bytes long.
 Data: <  N&#203;&#247;           > 10 04 4E CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A2B36D7F30, 16 bytes long.
 Data: <p N&#203;&#247;           > 70 04 4E CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A2B36D8110, 16 bytes long.
 Data: < &#192;L&#203;&#247;           > 18 C0 4C CB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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