Task 38676388

Name test_926-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND8590_0
Workunit 31618309
Created 26 Oct 2026, 11:11:29 UTC
Sent 26 Oct 2026, 11:11:34 UTC
Report deadline 31 Oct 2026, 11:11:34 UTC
Received 26 Oct 2026, 13:06:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637963
Run time 54 min 45 sec
CPU time 52 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.76 MB
Peak swap size 6.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:11:30 (25880): wrapper (7.9.26016): starting
08:11:30 (25880): 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
08:11:31 (25880): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:11:31 (25880): 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\13\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\13\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
09:05:48 (25880): C:/Windows/system32/cmd.exe exited; CPU time 3133.703125
09:05:48 (25880): 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: 53024035 bytes.
Dumping objects ->
{3835451} normal block at 0x0000026F0164D6C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x0000026F7F9E5170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x0000026F7F9E4ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x0000026F7F9E4E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x0000026F7F9E5480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x0000026F016995C0, 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) : {3835363} normal block at 0x0000026F7F9DDA30, 8 bytes long.
 Data: <  X o   > 00 00 58 01 6F 02 00 00 
{3833971} normal block at 0x0000026F7F9DD710, 8 bytes long.
 Data: <@&#151;&#160; o   > 40 97 A0 7F 6F 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000026F7F9E18B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000026F7F9D6D40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000026F7F9E6130, 16 bytes long.
 Data: <&#232;l&#158; o           > E8 6C 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026F7F9E60E0, 16 bytes long.
 Data: <&#192;l&#158; o           > C0 6C 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026F7F9DFDE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000026F7F9E6090, 16 bytes long.
 Data: < l&#158; o           > 98 6C 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026F7F9E6360, 16 bytes long.
 Data: <pl&#158; o           > 70 6C 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026F7F9E6040, 16 bytes long.
 Data: <Hl&#158; o           > 48 6C 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026F7F9E6770, 16 bytes long.
 Data: < l&#158; o           > 20 6C 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026F7F9E4F40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000026F7F9E5FF0, 16 bytes long.
 Data: <&#216;&#246;&#156; o           > D8 F6 9C 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026F7F9DF420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000026F7F9E63B0, 16 bytes long.
 Data: <&#176;&#246;&#156; o           > B0 F6 9C 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026F7F9E6540, 16 bytes long.
 Data: < &#246;&#156; o           > 88 F6 9C 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026F7F9E5FA0, 16 bytes long.
 Data: <`&#246;&#156; o           > 60 F6 9C 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026F7F9E5F50, 16 bytes long.
 Data: <8&#246;&#156; o           > 38 F6 9C 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026F7F9E5C80, 16 bytes long.
 Data: < &#246;&#156; o           > 10 F6 9C 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026F7F9E5B90, 16 bytes long.
 Data: <&#232;&#245;&#156; o           > E8 F5 9C 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026F7F9DF720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000026F7F9E5EB0, 16 bytes long.
 Data: <&#192;&#245;&#156; o           > C0 F5 9C 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026F7F9CF5C0, 320 bytes long.
 Data: <&#176;^&#158; o    &#247;  o   > B0 5E 9E 7F 6F 02 00 00 20 F7 9D 7F 6F 02 00 00 
{281} normal block at 0x0000026F7F9E6720, 16 bytes long.
 Data: < l&#158; o           > 00 6C 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026F7F9E5CD0, 16 bytes long.
 Data: <&#216;k&#158; o           > D8 6B 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026F7F9E0080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000026F7F9E5E60, 16 bytes long.
 Data: <&#176;k&#158; o           > B0 6B 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026F7F9DFB40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000026F7F9E5E10, 16 bytes long.
 Data: <&#248;j&#158; o           > F8 6A 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026F7F9E5AF0, 16 bytes long.
 Data: <&#208;j&#158; o           > D0 6A 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026F7F9E5BE0, 16 bytes long.
 Data: <&#168;j&#158; o           > A8 6A 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026F7F9E5AA0, 16 bytes long.
 Data: < j&#158; o           > 80 6A 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026F7F9E5DC0, 16 bytes long.
 Data: <Xj&#158; o           > 58 6A 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026F7F9E5C30, 16 bytes long.
 Data: <0j&#158; o           > 30 6A 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026F7F9E5D70, 16 bytes long.
 Data: <0S&#158; o           > 30 53 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026F7F9E5330, 40 bytes long.
 Data: <p]&#158; o   &#192;&#149;i o   > 70 5D 9E 7F 6F 02 00 00 C0 95 69 01 6F 02 00 00 
{267} normal block at 0x0000026F7F9E6590, 16 bytes long.
 Data: < j&#158; o           > 10 6A 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026F7F9E5A00, 16 bytes long.
 Data: <&#232;i&#158; o           > E8 69 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026F7F9DF3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000026F7F9E68B0, 16 bytes long.
 Data: <&#192;i&#158; o           > C0 69 9E 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026F7F9E69C0, 992 bytes long.
 Data: <&#176;h&#158; o   &#192;&#243;  o   > B0 68 9E 7F 6F 02 00 00 C0 F3 9D 7F 6F 02 00 00 
{99} normal block at 0x0000026F7F9DF840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000026F7F9DE2F0, 16 bytes long.
 Data: <p&#233;&#156; o           > 70 E9 9C 7F 6F 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000026F7F9CE970, 40 bytes long.
 Data: <&#240;&#226;  o   @&#248;  o   > F0 E2 9D 7F 6F 02 00 00 40 F8 9D 7F 6F 02 00 00 
{76} normal block at 0x0000026F7F9DE2A0, 16 bytes long.
 Data: < &#234;&#211;&#135;&#247;           > 80 EA D3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000026F7F9DDD50, 16 bytes long.
 Data: <@&#233;&#211;&#135;&#247;           > 40 E9 D3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026F7F9DE250, 16 bytes long.
 Data: <&#248;W&#208;&#135;&#247;           > F8 57 D0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026F7F9DD760, 16 bytes long.
 Data: <&#216;W&#208;&#135;&#247;           > D8 57 D0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026F7F9DDB20, 16 bytes long.
 Data: <P &#208;&#135;&#247;           > 50 04 D0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026F7F9DD9E0, 16 bytes long.
 Data: <0 &#208;&#135;&#247;           > 30 04 D0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026F7F9DDDA0, 16 bytes long.
 Data: <&#224; &#208;&#135;&#247;           > E0 02 D0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026F7F9DD940, 16 bytes long.
 Data: <  &#208;&#135;&#247;           > 10 04 D0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026F7F9DDFD0, 16 bytes long.
 Data: <p &#208;&#135;&#247;           > 70 04 D0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026F7F9DDEE0, 16 bytes long.
 Data: < &#192;&#206;&#135;&#247;           > 18 C0 CE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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