Task 38668727

Name test_443-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND4852_0
Workunit 31611179
Created 25 Oct 2026, 12:36:13 UTC
Sent 25 Oct 2026, 12:36:17 UTC
Report deadline 30 Oct 2026, 12:36:17 UTC
Received 25 Oct 2026, 13:25:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638094
Run time 21 min 34 sec
CPU time 19 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 41,014.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.68 MB
Peak swap size 13.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
00:04:30 (26700): wrapper (7.9.26016): starting
00:04:30 (26700): 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
00:04:32 (26700): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:04:32 (26700): 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\34\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\34\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
00:25:16 (26700): C:/Windows/system32/cmd.exe exited; CPU time 1194.265625
00:25:16 (26700): 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: 23171051 bytes.
Dumping objects ->
{3835652} normal block at 0x000002A61DA5DB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x000002A61DA5DF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835630} normal block at 0x000002A61BDC4B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835619} normal block at 0x000002A61BDC4A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x000002A61BDC49B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835577} normal block at 0x000002A61DAA4C00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x000002A61DABE680, 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) : {3835563} normal block at 0x000002A61BDBF5D0, 8 bytes long.
 Data: <  &#215; &#166;   > 00 00 D7 1B A6 02 00 00 
{3834735} normal block at 0x000002A61DABE890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000002A61BDBF300, 8 bytes long.
 Data: <p&#232;&#155; &#166;   > 70 E8 9B 1D A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002A61BDC1440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002A61BDB6C60, 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 0x000002A61BDC5570, 16 bytes long.
 Data: <&#200;f&#220; &#166;           > C8 66 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A61BDC57F0, 16 bytes long.
 Data: <&#160;f&#220; &#166;           > A0 66 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A61BDBD890, 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 0x000002A61BDC5C50, 16 bytes long.
 Data: <xf&#220; &#166;           > 78 66 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A61BDC5660, 16 bytes long.
 Data: <Pf&#220; &#166;           > 50 66 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A61BDC5700, 16 bytes long.
 Data: <(f&#220; &#166;           > 28 66 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A61BDC5E30, 16 bytes long.
 Data: < f&#220; &#166;           > 00 66 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A61BDC4C50, 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 0x000002A61BDC5980, 16 bytes long.
 Data: < &#183;&#218; &#166;           > 98 B7 DA 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A61BDBDCB0, 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 0x000002A61BDC5840, 16 bytes long.
 Data: <p&#183;&#218; &#166;           > 70 B7 DA 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A61BDC6150, 16 bytes long.
 Data: <H&#183;&#218; &#166;           > 48 B7 DA 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A61BDC60B0, 16 bytes long.
 Data: < &#183;&#218; &#166;           > 20 B7 DA 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A61BDC5520, 16 bytes long.
 Data: <&#248;&#182;&#218; &#166;           > F8 B6 DA 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A61BDC5F20, 16 bytes long.
 Data: <&#208;&#182;&#218; &#166;           > D0 B6 DA 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A61BDC6330, 16 bytes long.
 Data: <&#168;&#182;&#218; &#166;           > A8 B6 DA 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A61BDBE130, 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 0x000002A61BDC5480, 16 bytes long.
 Data: < &#182;&#218; &#166;           > 80 B6 DA 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A61BDAB680, 320 bytes long.
 Data: < T&#220; &#166;   0&#225;&#219; &#166;   > 80 54 DC 1B A6 02 00 00 30 E1 DB 1B A6 02 00 00 
{281} normal block at 0x000002A61BDC5C00, 16 bytes long.
 Data: <&#224;e&#220; &#166;           > E0 65 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A61BDC6060, 16 bytes long.
 Data: <&#184;e&#220; &#166;           > B8 65 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A61BDBE070, 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 0x000002A61BDC62E0, 16 bytes long.
 Data: < e&#220; &#166;           > 90 65 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A61BDBE010, 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 0x000002A61BDC5D90, 16 bytes long.
 Data: <&#216;d&#220; &#166;           > D8 64 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A61BDC6100, 16 bytes long.
 Data: <&#176;d&#220; &#166;           > B0 64 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A61BDC5CA0, 16 bytes long.
 Data: < d&#220; &#166;           > 88 64 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A61BDC5B60, 16 bytes long.
 Data: <`d&#220; &#166;           > 60 64 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A61BDC56B0, 16 bytes long.
 Data: <8d&#220; &#166;           > 38 64 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A61BDC6290, 16 bytes long.
 Data: < d&#220; &#166;           > 10 64 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A61BDC59D0, 16 bytes long.
 Data: <&#240;G&#220; &#166;           > F0 47 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A61BDC47F0, 40 bytes long.
 Data: <&#208;Y&#220; &#166;    L&#170; &#166;   > D0 59 DC 1B A6 02 00 00 00 4C AA 1D A6 02 00 00 
{267} normal block at 0x000002A61BDC5ED0, 16 bytes long.
 Data: <&#240;c&#220; &#166;           > F0 63 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A61BDC54D0, 16 bytes long.
 Data: <&#200;c&#220; &#166;           > C8 63 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A61BDBD530, 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 0x000002A61BDC61A0, 16 bytes long.
 Data: <&#160;c&#220; &#166;           > A0 63 DC 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A61BDC63A0, 992 bytes long.
 Data: <&#160;a&#220; &#166;   0&#213;&#219; &#166;   > A0 61 DC 1B A6 02 00 00 30 D5 DB 1B A6 02 00 00 
{99} normal block at 0x000002A61BDBDFB0, 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 0x000002A61BDBF990, 16 bytes long.
 Data: <&#176; &#219; &#166;           > B0 9D DB 1B A6 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002A61BDB9DB0, 40 bytes long.
 Data: < &#249;&#219; &#166;   &#176;&#223;&#219; &#166;   > 90 F9 DB 1B A6 02 00 00 B0 DF DB 1B A6 02 00 00 
{76} normal block at 0x000002A61BDBF710, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 13 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002A61BDBECC0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 13 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002A61BDBF2B0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A61BDBF210, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A61BDBEEF0, 16 bytes long.
 Data: <P   &#247;           > 50 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A61BDBEC20, 16 bytes long.
 Data: <0   &#247;           > 30 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A61BDBF850, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A61BDBED60, 16 bytes long.
 Data: <    &#247;           > 10 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A61BDBF080, 16 bytes long.
 Data: <p   &#247;           > 70 04 10 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A61BDBEB80, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 0E 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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