Task 38688368

Name test_679-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND7289_0
Workunit 31629723
Created 28 Oct 2026, 13:25:41 UTC
Sent 28 Oct 2026, 13:25:44 UTC
Report deadline 2 Nov 2026, 13:25:44 UTC
Received 28 Oct 2026, 14:16:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636749
Run time 47 min 45 sec
CPU time 43 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 37,942.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.91 MB
Peak swap size 13.02 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:28:30 (26080): wrapper (7.9.26016): starting
09:28:30 (26080): 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
09:28:32 (26080): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:28:32 (26080): 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\33\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\33\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
10:15:00 (26080): C:/Windows/system32/cmd.exe exited; CPU time 2590.125000
10:15:00 (26080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 63914245 bytes.
Dumping objects ->
{3835230} normal block at 0x0000017E17ABB660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000017E15C34B80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000017E15C34640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x0000017E15C34B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000017E15C34AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x0000017E17AA6D10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x0000017E179D0E30, 160 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) : {3835141} normal block at 0x0000017E15C303E0, 8 bytes long.
 Data: <  + ~   > 00 00 2B 16 7E 01 00 00 
{3834544} normal block at 0x0000017E179D0110, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000017E15C2F9E0, 8 bytes long.
 Data: <&#192;L&#176; ~   > C0 4C B0 17 7E 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000017E15C313A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017E15C26500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000017E15C357C0, 16 bytes long.
 Data: <&#232;f&#195; ~           > E8 66 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017E15C35540, 16 bytes long.
 Data: <&#192;f&#195; ~           > C0 66 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017E15C2F480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000017E15C35400, 16 bytes long.
 Data: < f&#195; ~           > 98 66 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017E15C35720, 16 bytes long.
 Data: <pf&#195; ~           > 70 66 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017E15C36120, 16 bytes long.
 Data: <Hf&#195; ~           > 48 66 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017E15C35B80, 16 bytes long.
 Data: < f&#195; ~           > 20 66 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017E15C34720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000017E15C35D10, 16 bytes long.
 Data: <( &#194; ~           > 28 90 C2 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017E15C2EB80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000017E15C36030, 16 bytes long.
 Data: <  &#194; ~           > 00 90 C2 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017E15C35770, 16 bytes long.
 Data: <&#216; &#194; ~           > D8 8F C2 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017E15C35C20, 16 bytes long.
 Data: <&#176; &#194; ~           > B0 8F C2 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017E15C35810, 16 bytes long.
 Data: <  &#194; ~           > 88 8F C2 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017E15C36350, 16 bytes long.
 Data: <` &#194; ~           > 60 8F C2 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017E15C354F0, 16 bytes long.
 Data: <8 &#194; ~           > 38 8F C2 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017E15C2EE80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000017E15C35B30, 16 bytes long.
 Data: <  &#194; ~           > 10 8F C2 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017E15C28F10, 320 bytes long.
 Data: <0[&#195; ~    &#238;&#194; ~   > 30 5B C3 15 7E 01 00 00 80 EE C2 15 7E 01 00 00 
{275} normal block at 0x0000017E15C35C70, 16 bytes long.
 Data: < f&#195; ~           > 00 66 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017E15C35BD0, 16 bytes long.
 Data: <&#216;e&#195; ~           > D8 65 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017E15C2F300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000017E15C354A0, 16 bytes long.
 Data: <&#176;e&#195; ~           > B0 65 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017E15C2EB20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000017E15C35E50, 16 bytes long.
 Data: <&#248;d&#195; ~           > F8 64 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017E15C359F0, 16 bytes long.
 Data: <&#208;d&#195; ~           > D0 64 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017E15C35D60, 16 bytes long.
 Data: <&#168;d&#195; ~           > A8 64 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017E15C36300, 16 bytes long.
 Data: < d&#195; ~           > 80 64 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017E15C356D0, 16 bytes long.
 Data: <Xd&#195; ~           > 58 64 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017E15C35CC0, 16 bytes long.
 Data: <0d&#195; ~           > 30 64 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017E15C35590, 16 bytes long.
 Data: <`L&#195; ~           > 60 4C C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017E15C34C60, 40 bytes long.
 Data: < U&#195; ~    m&#170; ~   > 90 55 C3 15 7E 01 00 00 10 6D AA 17 7E 01 00 00 
{261} normal block at 0x0000017E15C35A40, 16 bytes long.
 Data: < d&#195; ~           > 10 64 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017E15C35E00, 16 bytes long.
 Data: <&#232;c&#195; ~           > E8 63 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017E15C2F600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000017E15C35FE0, 16 bytes long.
 Data: <&#192;c&#195; ~           > C0 63 C3 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017E15C363C0, 992 bytes long.
 Data: <&#224;_&#195; ~    &#246;&#194; ~   > E0 5F C3 15 7E 01 00 00 00 F6 C2 15 7E 01 00 00 
{93} normal block at 0x0000017E15C2E760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000017E15C30480, 16 bytes long.
 Data: <&#224;&#238;&#193; ~           > E0 EE C1 15 7E 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000017E15C1EEE0, 40 bytes long.
 Data: <  &#195; ~   `&#231;&#194; ~   > 80 04 C3 15 7E 01 00 00 60 E7 C2 15 7E 01 00 00 
{70} normal block at 0x0000017E15C305C0, 16 bytes long.
 Data: < &#234; 0&#247;           > 80 EA 13 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017E15C2FBC0, 16 bytes long.
 Data: <@&#233; 0&#247;           > 40 E9 13 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017E15C30200, 16 bytes long.
 Data: <&#248;W 0&#247;           > F8 57 10 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017E15C2FF30, 16 bytes long.
 Data: <&#216;W 0&#247;           > D8 57 10 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017E15C30520, 16 bytes long.
 Data: <P  0&#247;           > 50 04 10 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017E15C2FEE0, 16 bytes long.
 Data: <0  0&#247;           > 30 04 10 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017E15C30610, 16 bytes long.
 Data: <&#224;  0&#247;           > E0 02 10 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017E15C302F0, 16 bytes long.
 Data: <   0&#247;           > 10 04 10 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017E15C2FE90, 16 bytes long.
 Data: <p  0&#247;           > 70 04 10 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017E15C30570, 16 bytes long.
 Data: < &#192; 0&#247;           > 18 C0 0E 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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