Task 38660611

Name test_574-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND8921_1
Workunit 31603895
Created 24 Oct 2026, 14:27:28 UTC
Sent 24 Oct 2026, 14:35:10 UTC
Report deadline 29 Oct 2026, 14:35:10 UTC
Received 24 Oct 2026, 15:24:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644675
Run time 24 min 3 sec
CPU time 21 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.76 MB
Peak swap size 10.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
11:00:46 (38944): wrapper (7.9.26016): starting
11:00:46 (38944): 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
11:00:48 (38944): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:00:48 (38944): 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\10\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\10\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
11:23:39 (38944): C:/Windows/system32/cmd.exe exited; CPU time 1316.906250
11:23:39 (38944): 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: 33166497 bytes.
Dumping objects ->
{3835602} normal block at 0x000002A643BBF890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x000002A643BBF6D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835580} normal block at 0x000002A643BBFDD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835569} normal block at 0x000002A641F16930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000002A641F16850, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835527} normal block at 0x000002A643C09D10, 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) : {3835514} normal block at 0x000002A641F0BDB0, 8 bytes long.
 Data: <  &#236;A&#166;   > 00 00 EC 41 A6 02 00 00 
{3833973} normal block at 0x000002A641F0C210, 8 bytes long.
 Data: < &#235;&#176;C&#166;   > 80 EB B0 43 A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002A641F12C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002A641F07D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000002A641F17930, 16 bytes long.
 Data: <X&#131;&#241;A&#166;           > 58 83 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002A641F17ED0, 16 bytes long.
 Data: <0&#131;&#241;A&#166;           > 30 83 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A641F10C10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000002A641F176B0, 16 bytes long.
 Data: < &#131;&#241;A&#166;           > 08 83 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A641F17B10, 16 bytes long.
 Data: <&#224;&#130;&#241;A&#166;           > E0 82 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A641F17CF0, 16 bytes long.
 Data: <&#184;&#130;&#241;A&#166;           > B8 82 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A641F17520, 16 bytes long.
 Data: < &#130;&#241;A&#166;           > 90 82 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A641F16B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000002A641F174D0, 16 bytes long.
 Data: <&#168;&#250;&#239;A&#166;           > A8 FA EF 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A641F10070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000002A641F178E0, 16 bytes long.
 Data: < &#250;&#239;A&#166;           > 80 FA EF 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A641F17890, 16 bytes long.
 Data: <X&#250;&#239;A&#166;           > 58 FA EF 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A641F171B0, 16 bytes long.
 Data: <0&#250;&#239;A&#166;           > 30 FA EF 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A641F17610, 16 bytes long.
 Data: < &#250;&#239;A&#166;           > 08 FA EF 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A641F17160, 16 bytes long.
 Data: <&#224;&#249;&#239;A&#166;           > E0 F9 EF 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A641F17430, 16 bytes long.
 Data: <&#184;&#249;&#239;A&#166;           > B8 F9 EF 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A641F10490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000002A641F17A20, 16 bytes long.
 Data: < &#249;&#239;A&#166;           > 90 F9 EF 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A641EFF990, 320 bytes long.
 Data: < z&#241;A&#166;     &#241;A&#166;   > 20 7A F1 41 A6 02 00 00 90 04 F1 41 A6 02 00 00 
{282} normal block at 0x000002A641F17E80, 16 bytes long.
 Data: <p&#130;&#241;A&#166;           > 70 82 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A641F17200, 16 bytes long.
 Data: <H&#130;&#241;A&#166;           > 48 82 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A641F107F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000002A641F17480, 16 bytes long.
 Data: < &#130;&#241;A&#166;           > 20 82 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A641F10B50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000002A641F17AC0, 16 bytes long.
 Data: <h &#241;A&#166;           > 68 81 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A641F175C0, 16 bytes long.
 Data: <@ &#241;A&#166;           > 40 81 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A641F17660, 16 bytes long.
 Data: <  &#241;A&#166;           > 18 81 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A641F173E0, 16 bytes long.
 Data: <&#240; &#241;A&#166;           > F0 80 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A641F17070, 16 bytes long.
 Data: <&#200; &#241;A&#166;           > C8 80 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A641F17390, 16 bytes long.
 Data: <&#160; &#241;A&#166;           > A0 80 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A641F17CA0, 16 bytes long.
 Data: <`d&#241;A&#166;           > 60 64 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A641F16460, 40 bytes long.
 Data: <&#160;|&#241;A&#166;     &#192;C&#166;   > A0 7C F1 41 A6 02 00 00 10 9D C0 43 A6 02 00 00 
{268} normal block at 0x000002A641F17340, 16 bytes long.
 Data: <  &#241;A&#166;           > 80 80 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A641F172A0, 16 bytes long.
 Data: <X &#241;A&#166;           > 58 80 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A641F103D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000002A641F17570, 16 bytes long.
 Data: <0 &#241;A&#166;           > 30 80 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A641F18030, 992 bytes long.
 Data: <pu&#241;A&#166;   &#208; &#241;A&#166;   > 70 75 F1 41 A6 02 00 00 D0 03 F1 41 A6 02 00 00 
{100} normal block at 0x000002A641F100D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000002A641F0BD60, 16 bytes long.
 Data: <@e&#241;A&#166;           > 40 65 F1 41 A6 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000002A641F16540, 40 bytes long.
 Data: <`&#189;&#240;A&#166;   &#208; &#241;A&#166;   > 60 BD F0 41 A6 02 00 00 D0 00 F1 41 A6 02 00 00 
{77} normal block at 0x000002A641F0BC70, 16 bytes long.
 Data: < &#234;~Y&#247;           > 80 EA 7E 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002A641F0BA40, 16 bytes long.
 Data: <@&#233;~Y&#247;           > 40 E9 7E 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002A641F0B9F0, 16 bytes long.
 Data: <&#248;W{Y&#247;           > F8 57 7B 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002A641F0B7C0, 16 bytes long.
 Data: <&#216;W{Y&#247;           > D8 57 7B 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A641F0C0D0, 16 bytes long.
 Data: <P {Y&#247;           > 50 04 7B 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A641F0C3A0, 16 bytes long.
 Data: <0 {Y&#247;           > 30 04 7B 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A641F0BEF0, 16 bytes long.
 Data: <&#224; {Y&#247;           > E0 02 7B 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A641F0BC20, 16 bytes long.
 Data: <  {Y&#247;           > 10 04 7B 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A641F0C440, 16 bytes long.
 Data: <p {Y&#247;           > 70 04 7B 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A641F0BBD0, 16 bytes long.
 Data: < &#192;yY&#247;           > 18 C0 79 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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