Task 38680396

Name test_939-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND7109_0
Workunit 31622117
Created 26 Oct 2026, 23:48:10 UTC
Sent 26 Oct 2026, 23:48:23 UTC
Report deadline 31 Oct 2026, 23:48:23 UTC
Received 27 Oct 2026, 2:06:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623034
Run time 21 min 10 sec
CPU time 21 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.38 MB
Peak swap size 9.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:52:18 (28100): wrapper (7.9.26016): starting
19:52:18 (28100): 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
19:52:19 (28100): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:52:19 (28100): 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\24\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\24\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
20:15:01 (28100): C:/Windows/system32/cmd.exe exited; CPU time 1270.609375
20:15:01 (28100): 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: 28481741 bytes.
Dumping objects ->
{3835205} normal block at 0x000001C2A5FBD6C0, 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 0x000001C2A4295A90, 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 0x000001C2A4295C50, 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 0x000001C2A4295BE0, 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 0x000001C2A4295A20, 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 0x000001C2A6007470, 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 0x000001C2A428FD40, 8 bytes long.
 Data: <  j&#164;&#194;   > 00 00 6A A4 C2 01 00 00 
{3833969} normal block at 0x000001C2A428FF70, 8 bytes long.
 Data: < &#230;6&#164;&#194;   > 90 E6 36 A4 C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C2A4292300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C2A4286830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001C2A42965A0, 16 bytes long.
 Data: < u)&#164;&#194;           > 18 75 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C2A4297130, 16 bytes long.
 Data: <&#240;t)&#164;&#194;           > F0 74 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C2A4290970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001C2A4296460, 16 bytes long.
 Data: <&#200;t)&#164;&#194;           > C8 74 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C2A4296A50, 16 bytes long.
 Data: <&#160;t)&#164;&#194;           > A0 74 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C2A4296780, 16 bytes long.
 Data: <xt)&#164;&#194;           > 78 74 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C2A42966E0, 16 bytes long.
 Data: <Pt)&#164;&#194;           > 50 74 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C2A4295FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001C2A42970E0, 16 bytes long.
 Data: <(&#150;(&#164;&#194;           > 28 96 28 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C2A4290E50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001C2A4297040, 16 bytes long.
 Data: < &#150;(&#164;&#194;           > 00 96 28 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C2A4296370, 16 bytes long.
 Data: <&#216;&#149;(&#164;&#194;           > D8 95 28 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C2A4296960, 16 bytes long.
 Data: <&#176;&#149;(&#164;&#194;           > B0 95 28 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C2A42964B0, 16 bytes long.
 Data: < &#149;(&#164;&#194;           > 88 95 28 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C2A4296550, 16 bytes long.
 Data: <`&#149;(&#164;&#194;           > 60 95 28 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C2A4296BE0, 16 bytes long.
 Data: <8&#149;(&#164;&#194;           > 38 95 28 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C2A4290AF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001C2A4296320, 16 bytes long.
 Data: < &#149;(&#164;&#194;           > 10 95 28 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C2A4289510, 320 bytes long.
 Data: < c)&#164;&#194;   &#240; )&#164;&#194;   > 20 63 29 A4 C2 01 00 00 F0 0A 29 A4 C2 01 00 00 
{280} normal block at 0x000001C2A4296730, 16 bytes long.
 Data: <0t)&#164;&#194;           > 30 74 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C2A4296D70, 16 bytes long.
 Data: < t)&#164;&#194;           > 08 74 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C2A4290D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001C2A42963C0, 16 bytes long.
 Data: <&#224;s)&#164;&#194;           > E0 73 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C2A42907F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001C2A4296500, 16 bytes long.
 Data: <(s)&#164;&#194;           > 28 73 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C2A42962D0, 16 bytes long.
 Data: < s)&#164;&#194;           > 00 73 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C2A4296A00, 16 bytes long.
 Data: <&#216;r)&#164;&#194;           > D8 72 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C2A4296FF0, 16 bytes long.
 Data: <&#176;r)&#164;&#194;           > B0 72 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C2A4297090, 16 bytes long.
 Data: < r)&#164;&#194;           > 88 72 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C2A4296410, 16 bytes long.
 Data: <`r)&#164;&#194;           > 60 72 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C2A4296690, 16 bytes long.
 Data: < ^)&#164;&#194;           > 80 5E 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C2A4295E80, 40 bytes long.
 Data: < f)&#164;&#194;   pt &#166;&#194;   > 90 66 29 A4 C2 01 00 00 70 74 00 A6 C2 01 00 00 
{266} normal block at 0x000001C2A4296F50, 16 bytes long.
 Data: <@r)&#164;&#194;           > 40 72 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C2A4296AA0, 16 bytes long.
 Data: < r)&#164;&#194;           > 18 72 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C2A4290730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001C2A42969B0, 16 bytes long.
 Data: <&#240;q)&#164;&#194;           > F0 71 29 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C2A42971F0, 992 bytes long.
 Data: <&#176;i)&#164;&#194;   0 )&#164;&#194;   > B0 69 29 A4 C2 01 00 00 30 07 29 A4 C2 01 00 00 
{98} normal block at 0x000001C2A4290C70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001C2A428FE80, 16 bytes long.
 Data: <0&#212;'&#164;&#194;           > 30 D4 27 A4 C2 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001C2A427D430, 40 bytes long.
 Data: < &#254;(&#164;&#194;   p )&#164;&#194;   > 80 FE 28 A4 C2 01 00 00 70 0C 29 A4 C2 01 00 00 
{75} normal block at 0x000001C2A4290100, 16 bytes long.
 Data: < &#234;$#&#247;           > 80 EA 24 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C2A4290290, 16 bytes long.
 Data: <@&#233;$#&#247;           > 40 E9 24 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C2A428FBB0, 16 bytes long.
 Data: <&#248;W!#&#247;           > F8 57 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C2A428FE30, 16 bytes long.
 Data: <&#216;W!#&#247;           > D8 57 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C2A428FB60, 16 bytes long.
 Data: <P !#&#247;           > 50 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C2A428FA20, 16 bytes long.
 Data: <0 !#&#247;           > 30 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C2A4290330, 16 bytes long.
 Data: <&#224; !#&#247;           > E0 02 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C2A428FB10, 16 bytes long.
 Data: <  !#&#247;           > 10 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C2A42902E0, 16 bytes long.
 Data: <p !#&#247;           > 70 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C2A42903D0, 16 bytes long.
 Data: < &#192; #&#247;           > 18 C0 1F 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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