Task 38678246

Name test_958-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND8057_0
Workunit 31620076
Created 26 Oct 2026, 16:49:45 UTC
Sent 26 Oct 2026, 16:49:49 UTC
Report deadline 31 Oct 2026, 16:49:49 UTC
Received 26 Oct 2026, 17:37:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648578
Run time 24 min 22 sec
CPU time 23 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,163.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.20 MB
Peak swap size 6.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:12:09 (20296): wrapper (7.9.26016): starting
18:12:09 (20296): 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
18:12:10 (20296): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:12:10 (20296): 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\1\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\1\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
18:35:54 (20296): C:/Windows/system32/cmd.exe exited; CPU time 1403.234375
18:35:54 (20296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
422 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: 21025346 bytes.
Dumping objects ->
{3835554} normal block at 0x0000027E070F3DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000027E053D62D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000027E053D6260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x0000027E053D61F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x0000027E053D6180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x0000027E07065A70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x0000027E053C6790, 83 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) : {3835465} normal block at 0x0000027E053CF000, 8 bytes long.
 Data: <  8 ~   > 00 00 38 05 7E 02 00 00 
{3834684} normal block at 0x0000027E053C6670, 83 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000027E053CEF60, 8 bytes long.
 Data: <pI  ~   > 70 49 0C 07 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027E053D1570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027E053C65E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000027E053D7300, 16 bytes long.
 Data: <8w= ~           > 38 77 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027E053D6A90, 16 bytes long.
 Data: < w= ~           > 10 77 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027E053CFAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000027E053D6D10, 16 bytes long.
 Data: <&#232;v= ~           > E8 76 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027E053D6E00, 16 bytes long.
 Data: <&#192;v= ~           > C0 76 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027E053D71C0, 16 bytes long.
 Data: < v= ~           > 98 76 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027E053D6EA0, 16 bytes long.
 Data: <pv= ~           > 70 76 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027E053D5D90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000027E053D7080, 16 bytes long.
 Data: <8&#244;; ~           > 38 F4 3B 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027E053CFEE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000027E053D65E0, 16 bytes long.
 Data: < &#244;; ~           > 10 F4 3B 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E053D68B0, 16 bytes long.
 Data: <&#232;&#243;; ~           > E8 F3 3B 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027E053D6540, 16 bytes long.
 Data: <&#192;&#243;; ~           > C0 F3 3B 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027E053D6F40, 16 bytes long.
 Data: < &#243;; ~           > 98 F3 3B 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027E053D6CC0, 16 bytes long.
 Data: <p&#243;; ~           > 70 F3 3B 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027E053D6950, 16 bytes long.
 Data: <H&#243;; ~           > 48 F3 3B 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027E053D0600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000027E053D6680, 16 bytes long.
 Data: < &#243;; ~           > 20 F3 3B 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027E053BF320, 320 bytes long.
 Data: < f= ~     = ~   > 80 66 3D 05 7E 02 00 00 00 06 3D 05 7E 02 00 00 
{274} normal block at 0x0000027E053D6860, 16 bytes long.
 Data: <Pv= ~           > 50 76 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027E053D7030, 16 bytes long.
 Data: <(v= ~           > 28 76 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027E053CFCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000027E053D6B80, 16 bytes long.
 Data: < v= ~           > 00 76 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027E053D0240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000027E053D6BD0, 16 bytes long.
 Data: <Hu= ~           > 48 75 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027E053D6450, 16 bytes long.
 Data: < u= ~           > 20 75 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027E053D64A0, 16 bytes long.
 Data: <&#248;t= ~           > F8 74 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027E053D6D60, 16 bytes long.
 Data: <&#208;t= ~           > D0 74 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027E053D6B30, 16 bytes long.
 Data: <&#168;t= ~           > A8 74 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027E053D6630, 16 bytes long.
 Data: < t= ~           > 80 74 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027E053D7120, 16 bytes long.
 Data: <&#224;^= ~           > E0 5E 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027E053D5EE0, 40 bytes long.
 Data: < q= ~   pZ  ~   > 20 71 3D 05 7E 02 00 00 70 5A 06 07 7E 02 00 00 
{260} normal block at 0x0000027E053D66D0, 16 bytes long.
 Data: <`t= ~           > 60 74 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027E053D67C0, 16 bytes long.
 Data: <8t= ~           > 38 74 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027E053CFD00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000027E053D6C70, 16 bytes long.
 Data: < t= ~           > 10 74 3D 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027E053D7410, 992 bytes long.
 Data: <pl= ~    &#253;< ~   > 70 6C 3D 05 7E 02 00 00 00 FD 3C 05 7E 02 00 00 
{92} normal block at 0x0000027E053D0360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000027E053CF690, 16 bytes long.
 Data: < &#240;; ~           > 20 F0 3B 05 7E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000027E053BF020, 40 bytes long.
 Data: < &#246;< ~   ` = ~   > 90 F6 3C 05 7E 02 00 00 60 03 3D 05 7E 02 00 00 
{69} normal block at 0x0000027E053CE970, 16 bytes long.
 Data: < &#234;Y &#247;           > 80 EA 59 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027E053CF5F0, 16 bytes long.
 Data: <@&#233;Y &#247;           > 40 E9 59 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027E053CF640, 16 bytes long.
 Data: <&#248;WV &#247;           > F8 57 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027E053CECE0, 16 bytes long.
 Data: <&#216;WV &#247;           > D8 57 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027E053CEF10, 16 bytes long.
 Data: <P V &#247;           > 50 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027E053CEC90, 16 bytes long.
 Data: <0 V &#247;           > 30 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027E053CE920, 16 bytes long.
 Data: <&#224; V &#247;           > E0 02 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027E053CF730, 16 bytes long.
 Data: <  V &#247;           > 10 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027E053CF820, 16 bytes long.
 Data: <p V &#247;           > 70 04 56 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027E053CF0A0, 16 bytes long.
 Data: < &#192;T &#247;           > 18 C0 54 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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