Task 38684890

Name test_105-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND9917_0
Workunit 31626389
Created 27 Oct 2026, 18:25:36 UTC
Sent 27 Oct 2026, 18:25:40 UTC
Report deadline 1 Nov 2026, 18:25:40 UTC
Received 27 Oct 2026, 19:10:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585156
Run time 38 min 10 sec
CPU time 37 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 43,943.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.24 MB
Peak swap size 7.00 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:31:54 (35332): wrapper (7.9.26016): starting
19:31:54 (35332): 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
19:31:55 (35332): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:31:55 (35332): 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
20:09:08 (35332): C:/Windows/system32/cmd.exe exited; CPU time 2226.265625
20:09:08 (35332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 46399695 bytes.
Dumping objects ->
{3835244} normal block at 0x0000018B85F16DA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000018B85F172E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000018B85F170B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x0000018B85F16F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000018B85F17200, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x0000018B8797CC10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000018B879DE470, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835155} normal block at 0x0000018B85EE7080, 8 bytes long.
 Data: <  &#229;&#133;&#139;   > 00 00 E5 85 8B 01 00 00 
{3834549} normal block at 0x0000018B879DE520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000018B85EE6FE0, 8 bytes long.
 Data: < &#214;&#244;&#133;&#139;   > 90 D6 F4 85 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000018B85EF1D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018B85ED6240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000018B85EF2FD0, 16 bytes long.
 Data: <HE&#239;&#133;&#139;           > 48 45 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018B85EF34D0, 16 bytes long.
 Data: < E&#239;&#133;&#139;           > 20 45 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018B85EEC0B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000018B85EF3430, 16 bytes long.
 Data: <&#248;D&#239;&#133;&#139;           > F8 44 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018B85EF3390, 16 bytes long.
 Data: <&#208;D&#239;&#133;&#139;           > D0 44 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018B85EF2F30, 16 bytes long.
 Data: <&#168;D&#239;&#133;&#139;           > A8 44 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018B85EF3520, 16 bytes long.
 Data: < D&#239;&#133;&#139;           > 80 44 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018B85EEE1F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000018B85EF35C0, 16 bytes long.
 Data: <&#216;a&#237;&#133;&#139;           > D8 61 ED 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018B85EEC6B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000018B85EF31B0, 16 bytes long.
 Data: <&#176;a&#237;&#133;&#139;           > B0 61 ED 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018B85EF33E0, 16 bytes long.
 Data: < a&#237;&#133;&#139;           > 88 61 ED 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018B85EF2EE0, 16 bytes long.
 Data: <`a&#237;&#133;&#139;           > 60 61 ED 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B85EF2E90, 16 bytes long.
 Data: <8a&#237;&#133;&#139;           > 38 61 ED 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018B85EF3110, 16 bytes long.
 Data: < a&#237;&#133;&#139;           > 10 61 ED 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018B85EF2E40, 16 bytes long.
 Data: <&#232;`&#237;&#133;&#139;           > E8 60 ED 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018B85EEC3B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000018B85EF2DF0, 16 bytes long.
 Data: <&#192;`&#237;&#133;&#139;           > C0 60 ED 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018B85ED60C0, 320 bytes long.
 Data: <&#240;-&#239;&#133;&#139;   &#176;&#195;&#238;&#133;&#139;   > F0 2D EF 85 8B 01 00 00 B0 C3 EE 85 8B 01 00 00 
{278} normal block at 0x0000018B85EF2DA0, 16 bytes long.
 Data: <`D&#239;&#133;&#139;           > 60 44 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018B85EF2CB0, 16 bytes long.
 Data: <8D&#239;&#133;&#139;           > 38 44 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B85EEBE10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000018B85EF3750, 16 bytes long.
 Data: < D&#239;&#133;&#139;           > 10 44 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018B85EEBF90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000018B85EF3570, 16 bytes long.
 Data: <XC&#239;&#133;&#139;           > 58 43 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018B85EF32F0, 16 bytes long.
 Data: <0C&#239;&#133;&#139;           > 30 43 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018B85EF3C00, 16 bytes long.
 Data: < C&#239;&#133;&#139;           > 08 43 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018B85EF3930, 16 bytes long.
 Data: <&#224;B&#239;&#133;&#139;           > E0 42 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018B85EF38E0, 16 bytes long.
 Data: <&#184;B&#239;&#133;&#139;           > B8 42 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018B85EF2F80, 16 bytes long.
 Data: < B&#239;&#133;&#139;           > 90 42 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018B85EF3BB0, 16 bytes long.
 Data: <0&#224;&#238;&#133;&#139;           > 30 E0 EE 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B85EEE030, 40 bytes long.
 Data: <&#176;;&#239;&#133;&#139;    &#204;&#151;&#135;&#139;   > B0 3B EF 85 8B 01 00 00 10 CC 97 87 8B 01 00 00 
{264} normal block at 0x0000018B85EF2D50, 16 bytes long.
 Data: <pB&#239;&#133;&#139;           > 70 42 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018B85EF3B60, 16 bytes long.
 Data: <HB&#239;&#133;&#139;           > 48 42 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018B85EEC770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000018B85EF3480, 16 bytes long.
 Data: < B&#239;&#133;&#139;           > 20 42 EF 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018B85EF4220, 992 bytes long.
 Data: < 4&#239;&#133;&#139;   p&#199;&#238;&#133;&#139;   > 80 34 EF 85 8B 01 00 00 70 C7 EE 85 8B 01 00 00 
{96} normal block at 0x0000018B85EEC650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000018B85EE78F0, 16 bytes long.
 Data: < &#228;&#238;&#133;&#139;           > 20 E4 EE 85 8B 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000018B85EEE420, 40 bytes long.
 Data: <&#240;x&#238;&#133;&#139;   P&#198;&#238;&#133;&#139;   > F0 78 EE 85 8B 01 00 00 50 C6 EE 85 8B 01 00 00 
{73} normal block at 0x0000018B85EE7440, 16 bytes long.
 Data: < &#234;&#235;n&#246;           > 80 EA EB 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018B85EE7B20, 16 bytes long.
 Data: <@&#233;&#235;n&#246;           > 40 E9 EB 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018B85EE6F90, 16 bytes long.
 Data: <&#248;W&#232;n&#246;           > F8 57 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018B85EE7DF0, 16 bytes long.
 Data: <&#216;W&#232;n&#246;           > D8 57 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018B85EE72B0, 16 bytes long.
 Data: <P &#232;n&#246;           > 50 04 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018B85EE79E0, 16 bytes long.
 Data: <0 &#232;n&#246;           > 30 04 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018B85EE7260, 16 bytes long.
 Data: <&#224; &#232;n&#246;           > E0 02 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018B85EE7990, 16 bytes long.
 Data: <  &#232;n&#246;           > 10 04 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018B85EE7940, 16 bytes long.
 Data: <p &#232;n&#246;           > 70 04 E8 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018B85EE7670, 16 bytes long.
 Data: < &#192;&#230;n&#246;           > 18 C0 E6 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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