Task 38684825

Name test_627-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND2240_0
Workunit 31626326
Created 27 Oct 2026, 18:10:37 UTC
Sent 27 Oct 2026, 18:10:38 UTC
Report deadline 1 Nov 2026, 18:10:38 UTC
Received 27 Oct 2026, 18:47:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 18 min 5 sec
CPU time 16 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 111,632.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.11 MB
Peak swap size 13.25 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:29:29 (39956): wrapper (7.9.26016): starting
11:29:29 (39956): 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
11:29:30 (39956): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:29:30 (39956): 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\28\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\28\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
11:46:43 (39956): C:/Windows/system32/cmd.exe exited; CPU time 982.703125
11:46:43 (39956): 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: 23209949 bytes.
Dumping objects ->
{3835205} normal block at 0x000001A2BD654B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001A2BD654900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001A2BD654F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835172} normal block at 0x000001A2BD654AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000001A2BD654890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835130} normal block at 0x000001A2BF366870, 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) : {3835117} normal block at 0x000001A2BD64D150, 8 bytes long.
 Data: <  &#167;&#189;&#162;   > 00 00 A7 BD A2 01 00 00 
{3833967} normal block at 0x000001A2BD64D650, 8 bytes long.
 Data: < <<&#191;&#162;   > 20 3C 3C BF A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A2BD651850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A2BD63F390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001A2BD656460, 16 bytes long.
 Data: <8ie&#189;&#162;           > 38 69 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A2BD656410, 16 bytes long.
 Data: < ie&#189;&#162;           > 10 69 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A2BD64FB20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001A2BD6563C0, 16 bytes long.
 Data: <&#232;he&#189;&#162;           > E8 68 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A2BD655880, 16 bytes long.
 Data: <&#192;he&#189;&#162;           > C0 68 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A2BD655830, 16 bytes long.
 Data: < he&#189;&#162;           > 98 68 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A2BD656370, 16 bytes long.
 Data: <phe&#189;&#162;           > 70 68 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A2BD654E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001A2BD655B00, 16 bytes long.
 Data: <  d&#189;&#162;           > 08 8F 64 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A2BD64FA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001A2BD655A60, 16 bytes long.
 Data: <&#224;&#142;d&#189;&#162;           > E0 8E 64 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A2BD656320, 16 bytes long.
 Data: <&#184;&#142;d&#189;&#162;           > B8 8E 64 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A2BD655790, 16 bytes long.
 Data: < &#142;d&#189;&#162;           > 90 8E 64 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2BD655740, 16 bytes long.
 Data: <h&#142;d&#189;&#162;           > 68 8E 64 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2BD6562D0, 16 bytes long.
 Data: <@&#142;d&#189;&#162;           > 40 8E 64 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2BD6556F0, 16 bytes long.
 Data: < &#142;d&#189;&#162;           > 18 8E 64 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2BD64F940, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001A2BD6561E0, 16 bytes long.
 Data: <&#240; d&#189;&#162;           > F0 8D 64 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A2BD648DF0, 320 bytes long.
 Data: <&#224;ae&#189;&#162;   @&#249;d&#189;&#162;   > E0 61 65 BD A2 01 00 00 40 F9 64 BD A2 01 00 00 
{279} normal block at 0x000001A2BD6557E0, 16 bytes long.
 Data: <Phe&#189;&#162;           > 50 68 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2BD656550, 16 bytes long.
 Data: <(he&#189;&#162;           > 28 68 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2BD64F1C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001A2BD655A10, 16 bytes long.
 Data: < he&#189;&#162;           > 00 68 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A2BD64F760, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001A2BD6564B0, 16 bytes long.
 Data: <Hge&#189;&#162;           > 48 67 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A2BD655AB0, 16 bytes long.
 Data: < ge&#189;&#162;           > 20 67 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A2BD6565A0, 16 bytes long.
 Data: <&#248;fe&#189;&#162;           > F8 66 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2BD656500, 16 bytes long.
 Data: <&#208;fe&#189;&#162;           > D0 66 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A2BD655DD0, 16 bytes long.
 Data: <&#168;fe&#189;&#162;           > A8 66 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2BD655920, 16 bytes long.
 Data: < fe&#189;&#162;           > 80 66 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A2BD656190, 16 bytes long.
 Data: <&#160;Ke&#189;&#162;           > A0 4B 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2BD654BA0, 40 bytes long.
 Data: < ae&#189;&#162;   ph6&#191;&#162;   > 90 61 65 BD A2 01 00 00 70 68 36 BF A2 01 00 00 
{265} normal block at 0x000001A2BD655EC0, 16 bytes long.
 Data: <`fe&#189;&#162;           > 60 66 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A2BD6559C0, 16 bytes long.
 Data: <8fe&#189;&#162;           > 38 66 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A2BD64F220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001A2BD656230, 16 bytes long.
 Data: < fe&#189;&#162;           > 10 66 65 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A2BD656610, 992 bytes long.
 Data: <0be&#189;&#162;    &#242;d&#189;&#162;   > 30 62 65 BD A2 01 00 00 20 F2 64 BD A2 01 00 00 
{97} normal block at 0x000001A2BD64F880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001A2BD64D290, 16 bytes long.
 Data: < &#233;d&#189;&#162;           > 80 E9 64 BD A2 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001A2BD64E980, 40 bytes long.
 Data: < &#210;d&#189;&#162;    &#248;d&#189;&#162;   > 90 D2 64 BD A2 01 00 00 80 F8 64 BD A2 01 00 00 
{74} normal block at 0x000001A2BD64D560, 16 bytes long.
 Data: < &#234;.)&#246;           > 80 EA 2E 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A2BD64D0B0, 16 bytes long.
 Data: <@&#233;.)&#246;           > 40 E9 2E 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A2BD64D6F0, 16 bytes long.
 Data: <&#248;W+)&#246;           > F8 57 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A2BD64D9C0, 16 bytes long.
 Data: <&#216;W+)&#246;           > D8 57 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A2BD64DC40, 16 bytes long.
 Data: <P +)&#246;           > 50 04 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A2BD64D3D0, 16 bytes long.
 Data: <0 +)&#246;           > 30 04 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A2BD64D1A0, 16 bytes long.
 Data: <&#224; +)&#246;           > E0 02 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A2BD64D830, 16 bytes long.
 Data: <  +)&#246;           > 10 04 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A2BD64DC90, 16 bytes long.
 Data: <p +)&#246;           > 70 04 2B 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A2BD64D100, 16 bytes long.
 Data: < &#192;))&#246;           > 18 C0 29 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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