Task 38662041

Name test_1198-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4825_1
Workunit 31604822
Created 24 Oct 2026, 16:54:02 UTC
Sent 24 Oct 2026, 17:08:25 UTC
Report deadline 29 Oct 2026, 17:08:25 UTC
Received 24 Oct 2026, 20:22:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 16 min 49 sec
CPU time 16 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 758.18 MB
Peak swap size 12.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:10:34 (62352): wrapper (7.9.26016): starting
19:10:34 (62352): 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
19:10:35 (62352): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:10:35 (62352): 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
19:26:46 (62352): C:/Windows/system32/cmd.exe exited; CPU time 974.265625
19:26:46 (62352): 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: 17850437 bytes.
Dumping objects ->
{3835250} normal block at 0x000001FD12D2AB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001FD12D2B1C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001FD12D2B230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001FD12D058C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001FD12D057E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001FD149EC690, 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) : {3835162} normal block at 0x000001FD12CFE5F0, 8 bytes long.
 Data: <    &#253;   > 00 00 0F 13 FD 01 00 00 
{3833969} normal block at 0x000001FD12CFE320, 8 bytes long.
 Data: <&#208;X&#164; &#253;   > D0 58 A4 14 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001FD12D020C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FD12CF7800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001FD12D06E80, 16 bytes long.
 Data: <&#200;v&#208; &#253;           > C8 76 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FD12D063E0, 16 bytes long.
 Data: <&#160;v&#208; &#253;           > A0 76 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FD12D00830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001FD12D06C00, 16 bytes long.
 Data: <xv&#208; &#253;           > 78 76 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FD12D069D0, 16 bytes long.
 Data: <Pv&#208; &#253;           > 50 76 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FD12D07290, 16 bytes long.
 Data: <(v&#208; &#253;           > 28 76 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FD12D06E30, 16 bytes long.
 Data: < v&#208; &#253;           > 00 76 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD12D05A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001FD12D064D0, 16 bytes long.
 Data: <&#184;&#253;&#207; &#253;           > B8 FD CF 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FD12D00530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001FD12D07150, 16 bytes long.
 Data: < &#253;&#207; &#253;           > 90 FD CF 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FD12D06B60, 16 bytes long.
 Data: <h&#253;&#207; &#253;           > 68 FD CF 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD12D06980, 16 bytes long.
 Data: <@&#253;&#207; &#253;           > 40 FD CF 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FD12D070B0, 16 bytes long.
 Data: < &#253;&#207; &#253;           > 18 FD CF 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD12D06890, 16 bytes long.
 Data: <&#240;&#252;&#207; &#253;           > F0 FC CF 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD12D06840, 16 bytes long.
 Data: <&#200;&#252;&#207; &#253;           > C8 FC CF 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FD12D009B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001FD12D067F0, 16 bytes long.
 Data: <&#160;&#252;&#207; &#253;           > A0 FC CF 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD12CFFCA0, 320 bytes long.
 Data: <&#240;g&#208; &#253;   &#176;	&#208; &#253;   > F0 67 D0 12 FD 01 00 00 B0 09 D0 12 FD 01 00 00 
{280} normal block at 0x000001FD12D07100, 16 bytes long.
 Data: <&#224;u&#208; &#253;           > E0 75 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD12D06B10, 16 bytes long.
 Data: <&#184;u&#208; &#253;           > B8 75 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD12CFFF90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001FD12D07010, 16 bytes long.
 Data: < u&#208; &#253;           > 90 75 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FD12D004D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001FD12D067A0, 16 bytes long.
 Data: <&#216;t&#208; &#253;           > D8 74 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FD12D06D90, 16 bytes long.
 Data: <&#176;t&#208; &#253;           > B0 74 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD12D068E0, 16 bytes long.
 Data: < t&#208; &#253;           > 88 74 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD12D06750, 16 bytes long.
 Data: <`t&#208; &#253;           > 60 74 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FD12D06700, 16 bytes long.
 Data: <8t&#208; &#253;           > 38 74 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD12D06480, 16 bytes long.
 Data: < t&#208; &#253;           > 10 74 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD12D06BB0, 16 bytes long.
 Data: <&#208;[&#208; &#253;           > D0 5B D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD12D05BD0, 40 bytes long.
 Data: <&#176;k&#208; &#253;    &#198;&#158; &#253;   > B0 6B D0 12 FD 01 00 00 90 C6 9E 14 FD 01 00 00 
{266} normal block at 0x000001FD12D06ED0, 16 bytes long.
 Data: <&#240;s&#208; &#253;           > F0 73 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD12D066B0, 16 bytes long.
 Data: <&#200;s&#208; &#253;           > C8 73 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD12D001D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001FD12D06CA0, 16 bytes long.
 Data: <&#160;s&#208; &#253;           > A0 73 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD12D073A0, 992 bytes long.
 Data: <&#160;l&#208; &#253;   &#208; &#208; &#253;   > A0 6C D0 12 FD 01 00 00 D0 01 D0 12 FD 01 00 00 
{98} normal block at 0x000001FD12D002F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001FD12CFE910, 16 bytes long.
 Data: <0Y&#208; &#253;           > 30 59 D0 12 FD 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001FD12D05930, 40 bytes long.
 Data: < &#233;&#207; &#253;   &#240; &#208; &#253;   > 10 E9 CF 12 FD 01 00 00 F0 02 D0 12 FD 01 00 00 
{75} normal block at 0x000001FD12CFE3C0, 16 bytes long.
 Data: < &#234;&#148;q&#246;           > 80 EA 94 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FD12CFE5A0, 16 bytes long.
 Data: <@&#233;&#148;q&#246;           > 40 E9 94 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FD12CFE690, 16 bytes long.
 Data: <&#248;W&#145;q&#246;           > F8 57 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FD12CFE550, 16 bytes long.
 Data: <&#216;W&#145;q&#246;           > D8 57 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FD12CFDD80, 16 bytes long.
 Data: <P &#145;q&#246;           > 50 04 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FD12CFE870, 16 bytes long.
 Data: <0 &#145;q&#246;           > 30 04 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FD12CFDFB0, 16 bytes long.
 Data: <&#224; &#145;q&#246;           > E0 02 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD12CFDCE0, 16 bytes long.
 Data: <  &#145;q&#246;           > 10 04 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD12CFDEC0, 16 bytes long.
 Data: <p &#145;q&#246;           > 70 04 91 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD12CFE640, 16 bytes long.
 Data: < &#192;&#143;q&#246;           > 18 C0 8F 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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