Task 38680298

Name test_397-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND3663_0
Workunit 31622024
Created 26 Oct 2026, 23:28:43 UTC
Sent 26 Oct 2026, 23:28:59 UTC
Report deadline 31 Oct 2026, 23:28:59 UTC
Received 27 Oct 2026, 4:21:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 599144
Run time 4 hours 44 min 15 sec
CPU time 4 hours 12 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,947.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.65 MB
Peak swap size 6.89 GB
Peak disk usage 3.32 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:41:10 (26812): wrapper (7.9.26016): starting
19:41:10 (26812): 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
19:41:15 (26812): Library/usr/bin/tar.exe exited; CPU time 0.078125
19:41:15 (26812): 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\15\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\15\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
00:21:05 (26812): C:/Windows/system32/cmd.exe exited; CPU time 15121.890625
00:21:05 (26812): 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: 297839341 bytes.
Dumping objects ->
{3835431} normal block at 0x000001B811BD57E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835420} normal block at 0x000001B811BD5690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x000001B811BD55B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835398} normal block at 0x000001B811BD5770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835387} normal block at 0x000001B811BD5620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835356} normal block at 0x000001B81383A500, 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) : {3835343} normal block at 0x000001B811BCF440, 8 bytes long.
 Data: <  &#186; &#184;   > 00 00 BA 11 B8 01 00 00 
{3833957} normal block at 0x000001B811BCF030, 8 bytes long.
 Data: <PK&#189; &#184;   > 50 4B BD 11 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B811BC63E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B811BC7E10, 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 0x000001B811BD6010, 16 bytes long.
 Data: <&#216;o&#189; &#184;           > D8 6F BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B811BD62E0, 16 bytes long.
 Data: <&#176;o&#189; &#184;           > B0 6F BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B811BD0A90, 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 0x000001B811BD6510, 16 bytes long.
 Data: < o&#189; &#184;           > 88 6F BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B811BD67E0, 16 bytes long.
 Data: <`o&#189; &#184;           > 60 6F BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B811BD6740, 16 bytes long.
 Data: <8o&#189; &#184;           > 38 6F BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B811BD6C40, 16 bytes long.
 Data: < o&#189; &#184;           > 10 6F BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B811BD53F0, 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 0x000001B811BD6790, 16 bytes long.
 Data: <8 &#188; &#184;           > 38 01 BC 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B811BD09D0, 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 0x000001B811BD6880, 16 bytes long.
 Data: <  &#188; &#184;           > 10 01 BC 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B811BD61F0, 16 bytes long.
 Data: <&#232; &#188; &#184;           > E8 00 BC 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B811BD66F0, 16 bytes long.
 Data: <&#192; &#188; &#184;           > C0 00 BC 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B811BD5ED0, 16 bytes long.
 Data: <  &#188; &#184;           > 98 00 BC 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B811BD6BA0, 16 bytes long.
 Data: <p &#188; &#184;           > 70 00 BC 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B811BD6650, 16 bytes long.
 Data: <H &#188; &#184;           > 48 00 BC 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B811BD07F0, 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 0x000001B811BD5FC0, 16 bytes long.
 Data: <  &#188; &#184;           > 20 00 BC 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B811BC0020, 320 bytes long.
 Data: <&#192;_&#189; &#184;   &#240; &#189; &#184;   > C0 5F BD 11 B8 01 00 00 F0 07 BD 11 B8 01 00 00 
{274} normal block at 0x000001B811BD61A0, 16 bytes long.
 Data: <&#240;n&#189; &#184;           > F0 6E BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B811BD5E80, 16 bytes long.
 Data: <&#200;n&#189; &#184;           > C8 6E BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B811BD0C10, 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 0x000001B811BD6A60, 16 bytes long.
 Data: <&#160;n&#189; &#184;           > A0 6E BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B811BD0430, 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 0x000001B811BD6A10, 16 bytes long.
 Data: <&#232;m&#189; &#184;           > E8 6D BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B811BD5D40, 16 bytes long.
 Data: <&#192;m&#189; &#184;           > C0 6D BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B811BD6BF0, 16 bytes long.
 Data: < m&#189; &#184;           > 98 6D BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B811BD6B50, 16 bytes long.
 Data: <pm&#189; &#184;           > 70 6D BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B811BD6600, 16 bytes long.
 Data: <Hm&#189; &#184;           > 48 6D BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B811BD60B0, 16 bytes long.
 Data: < m&#189; &#184;           > 20 6D BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B811BD5E30, 16 bytes long.
 Data: <&#192;Q&#189; &#184;           > C0 51 BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B811BD51C0, 40 bytes long.
 Data: <0^&#189; &#184;    &#165;&#131; &#184;   > 30 5E BD 11 B8 01 00 00 00 A5 83 13 B8 01 00 00 
{260} normal block at 0x000001B811BD6150, 16 bytes long.
 Data: < m&#189; &#184;           > 00 6D BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B811BD5DE0, 16 bytes long.
 Data: <&#216;l&#189; &#184;           > D8 6C BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B811BD12D0, 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 0x000001B811BD69C0, 16 bytes long.
 Data: <&#176;l&#189; &#184;           > B0 6C BD 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B811BD6CB0, 992 bytes long.
 Data: <&#192;i&#189; &#184;   &#208; &#189; &#184;   > C0 69 BD 11 B8 01 00 00 D0 12 BD 11 B8 01 00 00 
{92} normal block at 0x000001B811BD0F10, 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 0x000001B811BCEEF0, 16 bytes long.
 Data: <&#224;&#235;&#187; &#184;           > E0 EB BB 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B811BBEBE0, 40 bytes long.
 Data: <&#240;&#238;&#188; &#184;     &#189; &#184;   > F0 EE BC 11 B8 01 00 00 10 0F BD 11 B8 01 00 00 
{69} normal block at 0x000001B811BCEB30, 16 bytes long.
 Data: < &#234;&#202;&#237;&#246;           > 80 EA CA ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B811BCF4E0, 16 bytes long.
 Data: <@&#233;&#202;&#237;&#246;           > 40 E9 CA ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B811BCE7C0, 16 bytes long.
 Data: <&#248;W&#199;&#237;&#246;           > F8 57 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B811BCF080, 16 bytes long.
 Data: <&#216;W&#199;&#237;&#246;           > D8 57 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B811BCEF90, 16 bytes long.
 Data: <P &#199;&#237;&#246;           > 50 04 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B811BCEA90, 16 bytes long.
 Data: <0 &#199;&#237;&#246;           > 30 04 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B811BCEA40, 16 bytes long.
 Data: <&#224; &#199;&#237;&#246;           > E0 02 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B811BCF1C0, 16 bytes long.
 Data: <  &#199;&#237;&#246;           > 10 04 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B811BCEF40, 16 bytes long.
 Data: <p &#199;&#237;&#246;           > 70 04 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B811BCF300, 16 bytes long.
 Data: < &#192;&#197;&#237;&#246;           > 18 C0 C5 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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