Task 38699455

Name test_886-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND8701_0
Workunit 31639857
Created 4 Nov 2026, 8:58:52 UTC
Sent 4 Nov 2026, 8:58:55 UTC
Report deadline 9 Nov 2026, 8:58:55 UTC
Received 4 Nov 2026, 15:05:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611392
Run time 1 hours 37 min 53 sec
CPU time 1 hours 28 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.39 MB
Peak swap size 2.30 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:28:52 (10088): wrapper (7.9.26016): starting
14:28:52 (10088): 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
14:28:54 (10088): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:28:54 (10088): 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\0\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\0\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
16:04:29 (10088): C:/Windows/system32/cmd.exe exited; CPU time 5304.343750
16:04:29 (10088): 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: 64283815 bytes.
Dumping objects ->
{3835193} normal block at 0x0000015FD823B970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000015FD823C000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000015FD823B430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835160} normal block at 0x0000015FD66BD5F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x0000015FD66BD350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835118} normal block at 0x0000015FD8284C60, 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) : {3835105} normal block at 0x0000015FD66B6DB0, 8 bytes long.
 Data: <   &#216;_   > 00 00 18 D8 5F 01 00 00 
{3833963} normal block at 0x0000015FD66B6F90, 8 bytes long.
 Data: <&#208;I1&#216;_   > D0 49 31 D8 5F 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000015FD66C1760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015FD66C48D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000015FD66C2DE0, 16 bytes long.
 Data: < >l&#214;_           > 88 3E 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015FD66C2D90, 16 bytes long.
 Data: <`>l&#214;_           > 60 3E 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015FD66BC670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000015FD66C30B0, 16 bytes long.
 Data: <8>l&#214;_           > 38 3E 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015FD66C3420, 16 bytes long.
 Data: < >l&#214;_           > 10 3E 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015FD66C3330, 16 bytes long.
 Data: <&#232;=l&#214;_           > E8 3D 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015FD66C2D40, 16 bytes long.
 Data: <&#192;=l&#214;_           > C0 3D 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015FD66BD3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000015FD66C2ED0, 16 bytes long.
 Data: <8&l&#214;_           > 38 26 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015FD66BC610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000015FD66C2CF0, 16 bytes long.
 Data: < &l&#214;_           > 10 26 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015FD66C2C00, 16 bytes long.
 Data: <&#232;%l&#214;_           > E8 25 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015FD66C27A0, 16 bytes long.
 Data: <&#192;%l&#214;_           > C0 25 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015FD66C3560, 16 bytes long.
 Data: < %l&#214;_           > 98 25 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015FD66C36A0, 16 bytes long.
 Data: <p%l&#214;_           > 70 25 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015FD66C2FC0, 16 bytes long.
 Data: <H%l&#214;_           > 48 25 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015FD66BB770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000015FD66C2B60, 16 bytes long.
 Data: < %l&#214;_           > 20 25 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015FD66C2520, 320 bytes long.
 Data: <`+l&#214;_   p&#183;k&#214;_   > 60 2B 6C D6 5F 01 00 00 70 B7 6B D6 5F 01 00 00 
{277} normal block at 0x0000015FD66C3510, 16 bytes long.
 Data: <&#160;=l&#214;_           > A0 3D 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015FD66C2AC0, 16 bytes long.
 Data: <x=l&#214;_           > 78 3D 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015FD66BC1F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000015FD66C2930, 16 bytes long.
 Data: <P=l&#214;_           > 50 3D 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015FD66BB950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000015FD66C28E0, 16 bytes long.
 Data: < <l&#214;_           > 98 3C 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015FD66C33D0, 16 bytes long.
 Data: <p<l&#214;_           > 70 3C 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015FD66C2A20, 16 bytes long.
 Data: <H<l&#214;_           > 48 3C 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015FD66C32E0, 16 bytes long.
 Data: < <l&#214;_           > 20 3C 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015FD66C2CA0, 16 bytes long.
 Data: <&#248;;l&#214;_           > F8 3B 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015FD66C3380, 16 bytes long.
 Data: <&#208;;l&#214;_           > D0 3B 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015FD66C3240, 16 bytes long.
 Data: <@&#215;k&#214;_           > 40 D7 6B D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015FD66BD740, 40 bytes long.
 Data: <@2l&#214;_   `L(&#216;_   > 40 32 6C D6 5F 01 00 00 60 4C 28 D8 5F 01 00 00 
{263} normal block at 0x0000015FD66C3100, 16 bytes long.
 Data: <&#176;;l&#214;_           > B0 3B 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015FD66C2BB0, 16 bytes long.
 Data: < ;l&#214;_           > 88 3B 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015FD66BBCB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000015FD66C36F0, 16 bytes long.
 Data: <`;l&#214;_           > 60 3B 6C D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015FD66C3B60, 992 bytes long.
 Data: <&#240;6l&#214;_   &#176;&#188;k&#214;_   > F0 36 6C D6 5F 01 00 00 B0 BC 6B D6 5F 01 00 00 
{95} normal block at 0x0000015FD66BBE90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000015FD66B6B30, 16 bytes long.
 Data: <p&#217;k&#214;_           > 70 D9 6B D6 5F 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000015FD66BD970, 40 bytes long.
 Data: <0kk&#214;_    &#190;k&#214;_   > 30 6B 6B D6 5F 01 00 00 90 BE 6B D6 5F 01 00 00 
{72} normal block at 0x0000015FD66B7350, 16 bytes long.
 Data: < &#234; &#249;&#246;           > 80 EA 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015FD66B69A0, 16 bytes long.
 Data: <@&#233; &#249;&#246;           > 40 E9 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015FD66B75D0, 16 bytes long.
 Data: <&#248;W&#253;&#248;&#246;           > F8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015FD66B77B0, 16 bytes long.
 Data: <&#216;W&#253;&#248;&#246;           > D8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015FD66B72B0, 16 bytes long.
 Data: <P &#253;&#248;&#246;           > 50 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015FD66B7800, 16 bytes long.
 Data: <0 &#253;&#248;&#246;           > 30 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015FD66B7170, 16 bytes long.
 Data: <&#224; &#253;&#248;&#246;           > E0 02 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015FD66B6E50, 16 bytes long.
 Data: <  &#253;&#248;&#246;           > 10 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015FD66B7530, 16 bytes long.
 Data: <p &#253;&#248;&#246;           > 70 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015FD66B6950, 16 bytes long.
 Data: < &#192;&#251;&#248;&#246;           > 18 C0 FB F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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