Task 38677714

Name test_986-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND0939_0
Workunit 31619573
Created 26 Oct 2026, 15:11:10 UTC
Sent 26 Oct 2026, 15:11:12 UTC
Report deadline 31 Oct 2026, 15:11:12 UTC
Received 26 Oct 2026, 17:11:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654854
Run time 32 min 49 sec
CPU time 32 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.73 MB
Peak swap size 12.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:38:48 (21792): wrapper (7.9.26016): starting
11:38:48 (21792): 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
11:38:49 (21792): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:38:49 (21792): 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
12:11:07 (21792): C:/Windows/system32/cmd.exe exited; CPU time 1939.171875
12:11:07 (21792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 29889617 bytes.
Dumping objects ->
{3835546} normal block at 0x000002271F8793F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000002271DB047E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000002271DB04770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835513} normal block at 0x000002271DB04700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002271DB04620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835471} normal block at 0x000002271F884C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000002271F89E520, 102 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) : {3835457} normal block at 0x000002271DAFEAE0, 8 bytes long.
 Data: <    '   > 00 00 06 1E 27 02 00 00 
{3834682} normal block at 0x000002271F89E940, 102 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 0x000002271DAFE9F0, 8 bytes long.
 Data: <@G&#142; '   > 40 47 8E 1F 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002271DB01370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002271DAF6690, 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 0x000002271DB05830, 16 bytes long.
 Data: <xe&#176; '           > 78 65 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002271DB05290, 16 bytes long.
 Data: <Pe&#176; '           > 50 65 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002271DAFFFC0, 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 0x000002271DB053D0, 16 bytes long.
 Data: <(e&#176; '           > 28 65 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002271DB05A10, 16 bytes long.
 Data: < e&#176; '           > 00 65 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002271DB056F0, 16 bytes long.
 Data: <&#216;d&#176; '           > D8 64 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002271DB06190, 16 bytes long.
 Data: <&#176;d&#176; '           > B0 64 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002271DB04850, 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 0x000002271DB05600, 16 bytes long.
 Data: <x &#175; '           > 78 8F AF 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002271DAFFF60, 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 0x000002271DB059C0, 16 bytes long.
 Data: <P &#175; '           > 50 8F AF 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002271DB05560, 16 bytes long.
 Data: <( &#175; '           > 28 8F AF 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002271DB05F60, 16 bytes long.
 Data: <  &#175; '           > 00 8F AF 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002271DB05D80, 16 bytes long.
 Data: <&#216;&#142;&#175; '           > D8 8E AF 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002271DB05F10, 16 bytes long.
 Data: <&#176;&#142;&#175; '           > B0 8E AF 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002271DB05420, 16 bytes long.
 Data: < &#142;&#175; '           > 88 8E AF 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002271DB00440, 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 0x000002271DB06000, 16 bytes long.
 Data: <`&#142;&#175; '           > 60 8E AF 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002271DAF8E60, 320 bytes long.
 Data: < `&#176; '   @ &#176; '   > 00 60 B0 1D 27 02 00 00 40 04 B0 1D 27 02 00 00 
{274} normal block at 0x000002271DB06140, 16 bytes long.
 Data: < d&#176; '           > 90 64 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002271DB05790, 16 bytes long.
 Data: <hd&#176; '           > 68 64 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002271DAFFB40, 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 0x000002271DB05BA0, 16 bytes long.
 Data: <@d&#176; '           > 40 64 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002271DAFF600, 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 0x000002271DB060A0, 16 bytes long.
 Data: < c&#176; '           > 88 63 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002271DB052E0, 16 bytes long.
 Data: <`c&#176; '           > 60 63 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002271DB057E0, 16 bytes long.
 Data: <8c&#176; '           > 38 63 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002271DB05A60, 16 bytes long.
 Data: < c&#176; '           > 10 63 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002271DB05D30, 16 bytes long.
 Data: <&#232;b&#176; '           > E8 62 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002271DB06050, 16 bytes long.
 Data: <&#192;b&#176; '           > C0 62 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002271DB05EC0, 16 bytes long.
 Data: <&#192;H&#176; '           > C0 48 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002271DB048C0, 40 bytes long.
 Data: <&#192;^&#176; '    L  '   > C0 5E B0 1D 27 02 00 00 80 4C 88 1F 27 02 00 00 
{260} normal block at 0x000002271DB05380, 16 bytes long.
 Data: <&#160;b&#176; '           > A0 62 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002271DB055B0, 16 bytes long.
 Data: <xb&#176; '           > 78 62 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002271DAFFAE0, 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 0x000002271DB060F0, 16 bytes long.
 Data: <Pb&#176; '           > 50 62 B0 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002271DB06250, 992 bytes long.
 Data: <&#240;`&#176; '   &#224;&#250;&#175; '   > F0 60 B0 1D 27 02 00 00 E0 FA AF 1D 27 02 00 00 
{92} normal block at 0x000002271DAFFA80, 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 0x000002271DAFE810, 16 bytes long.
 Data: <@&#238;&#174; '           > 40 EE AE 1D 27 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002271DAEEE40, 40 bytes long.
 Data: < &#232;&#175; '    &#250;&#175; '   > 10 E8 AF 1D 27 02 00 00 80 FA AF 1D 27 02 00 00 
{69} normal block at 0x000002271DAFE9A0, 16 bytes long.
 Data: < &#234;&#223;&#200;&#246;           > 80 EA DF C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002271DAFF350, 16 bytes long.
 Data: <@&#233;&#223;&#200;&#246;           > 40 E9 DF C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002271DAFEF40, 16 bytes long.
 Data: <&#248;W&#220;&#200;&#246;           > F8 57 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002271DAFF2B0, 16 bytes long.
 Data: <&#216;W&#220;&#200;&#246;           > D8 57 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002271DAFEC20, 16 bytes long.
 Data: <P &#220;&#200;&#246;           > 50 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002271DAFEA90, 16 bytes long.
 Data: <0 &#220;&#200;&#246;           > 30 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002271DAFE590, 16 bytes long.
 Data: <&#224; &#220;&#200;&#246;           > E0 02 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002271DAFEEA0, 16 bytes long.
 Data: <  &#220;&#200;&#246;           > 10 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002271DAFF4E0, 16 bytes long.
 Data: <p &#220;&#200;&#246;           > 70 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002271DAFF260, 16 bytes long.
 Data: < &#192;&#218;&#200;&#246;           > 18 C0 DA C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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