Task 38687212

Name test_321-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND3331_0
Workunit 31628607
Created 28 Oct 2026, 6:33:25 UTC
Sent 28 Oct 2026, 6:33:30 UTC
Report deadline 2 Nov 2026, 6:33:30 UTC
Received 28 Oct 2026, 7:55:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 1 hours 20 min 45 sec
CPU time 1 hours 10 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,189.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.06 MB
Peak swap size 5.25 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:37:31 (31164): wrapper (7.9.26016): starting
23:37:31 (31164): 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
23:37:34 (31164): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:37:34 (31164): 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\12\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\12\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
00:54:56 (31164): C:/Windows/system32/cmd.exe exited; CPU time 4210.359375
00:54:56 (31164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 74451731 bytes.
Dumping objects ->
{3835230} normal block at 0x0000022C56FAE1F0, 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 0x0000022C553B6400, 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 0x0000022C553B62B0, 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 0x0000022C553B6240, 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 0x0000022C553B61D0, 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 0x0000022C56FFBD50, 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 0x0000022C5540E030, 141 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 0x0000022C553B0840, 8 bytes long.
 Data: <  8U,   > 00 00 38 55 2C 02 00 00 
{3834541} normal block at 0x0000022C5540DF60, 141 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 0x0000022C553B00C0, 8 bytes long.
 Data: <&#160;&#218;9U,   > A0 DA 39 55 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022C553AF180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022C553A75D0, 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 0x0000022C553B77E0, 16 bytes long.
 Data: < j;U,           > 18 6A 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022C553B7240, 16 bytes long.
 Data: <&#240;i;U,           > F0 69 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C553B0C30, 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 0x0000022C553B7150, 16 bytes long.
 Data: <&#200;i;U,           > C8 69 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022C553B75B0, 16 bytes long.
 Data: <&#160;i;U,           > A0 69 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C553B7880, 16 bytes long.
 Data: <xi;U,           > 78 69 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C553B7470, 16 bytes long.
 Data: <Pi;U,           > 50 69 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022C553B6010, 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 0x0000022C553B6C50, 16 bytes long.
 Data: <X&#250;:U,           > 58 FA 3A 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022C553B1170, 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 0x0000022C553B6C00, 16 bytes long.
 Data: <0&#250;:U,           > 30 FA 3A 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C553B73D0, 16 bytes long.
 Data: < &#250;:U,           > 08 FA 3A 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C553B7A10, 16 bytes long.
 Data: <&#224;&#249;:U,           > E0 F9 3A 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C553B7970, 16 bytes long.
 Data: <&#184;&#249;:U,           > B8 F9 3A 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C553B7420, 16 bytes long.
 Data: < &#249;:U,           > 90 F9 3A 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C553B7560, 16 bytes long.
 Data: <h&#249;:U,           > 68 F9 3A 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022C553B1050, 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 0x0000022C553B6BB0, 16 bytes long.
 Data: <@&#249;:U,           > 40 F9 3A 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C553AF940, 320 bytes long.
 Data: <&#176;k;U,   P ;U,   > B0 6B 3B 55 2C 02 00 00 50 10 3B 55 2C 02 00 00 
{275} normal block at 0x0000022C553B7920, 16 bytes long.
 Data: <0i;U,           > 30 69 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C553B76F0, 16 bytes long.
 Data: < i;U,           > 08 69 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C553B1530, 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 0x0000022C553B7600, 16 bytes long.
 Data: <&#224;h;U,           > E0 68 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C553B0F90, 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 0x0000022C553B6B60, 16 bytes long.
 Data: <(h;U,           > 28 68 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C553B7290, 16 bytes long.
 Data: < h;U,           > 00 68 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C553B74C0, 16 bytes long.
 Data: <&#216;g;U,           > D8 67 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C553B71A0, 16 bytes long.
 Data: <&#176;g;U,           > B0 67 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C553B7AB0, 16 bytes long.
 Data: < g;U,           > 88 67 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022C553AFBC0, 16 bytes long.
 Data: <`g;U,           > 60 67 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022C553B0B10, 16 bytes long.
 Data: <pd;U,           > 70 64 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C553B6470, 40 bytes long.
 Data: <  ;U,   P&#189;&#255;V,   > 10 0B 3B 55 2C 02 00 00 50 BD FF 56 2C 02 00 00 
{261} normal block at 0x0000022C553B0AC0, 16 bytes long.
 Data: <@g;U,           > 40 67 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C553B0750, 16 bytes long.
 Data: < g;U,           > 18 67 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C553B14D0, 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 0x0000022C553B0520, 16 bytes long.
 Data: <&#240;f;U,           > F0 66 3B 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022C553B66F0, 992 bytes long.
 Data: <  ;U,   &#208; ;U,   > 20 05 3B 55 2C 02 00 00 D0 14 3B 55 2C 02 00 00 
{93} normal block at 0x0000022C553B1290, 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 0x0000022C553B0340, 16 bytes long.
 Data: < &#232;9U,           > 90 E8 39 55 2C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022C5539E890, 40 bytes long.
 Data: <@ ;U,     ;U,   > 40 03 3B 55 2C 02 00 00 90 12 3B 55 2C 02 00 00 
{70} normal block at 0x0000022C553B0660, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022C553B0020, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C553B02F0, 16 bytes long.
 Data: <&#248;W&#253; &#247;           > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C553AFDF0, 16 bytes long.
 Data: <&#216;W&#253; &#247;           > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C553B0930, 16 bytes long.
 Data: <P &#253; &#247;           > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C553B07A0, 16 bytes long.
 Data: <0 &#253; &#247;           > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C553AFF80, 16 bytes long.
 Data: <&#224; &#253; &#247;           > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022C553AFF30, 16 bytes long.
 Data: <  &#253; &#247;           > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C553AFE90, 16 bytes long.
 Data: <p &#253; &#247;           > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C553B0200, 16 bytes long.
 Data: < &#192;&#251; &#247;           > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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