Task 38687781

Name test_962-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND3527_0
Workunit 31629159
Created 28 Oct 2026, 9:45:00 UTC
Sent 28 Oct 2026, 9:45:04 UTC
Report deadline 2 Nov 2026, 9:45:04 UTC
Received 28 Oct 2026, 10:19:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 33 min 19 sec
CPU time 30 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,066.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.40 MB
Peak swap size 3.73 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:46:48 (7000): wrapper (7.9.26016): starting
10:46:48 (7000): 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
10:46:50 (7000): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:46:50 (7000): 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\6\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\6\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
11:18:45 (7000): C:/Windows/system32/cmd.exe exited; CPU time 1834.562500
11:18:45 (7000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 25523503 bytes.
Dumping objects ->
{3835311} normal block at 0x000001BC680EA180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001BC680E9E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001BC680C4BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001BC680C4A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001BC680C4B70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001BC69D35C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001BC68129B80, 141 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) : {3835222} normal block at 0x000001BC680BEE70, 8 bytes long.
 Data: <  Nh&#188;   > 00 00 4E 68 BC 01 00 00 
{3834575} normal block at 0x000001BC681296A0, 141 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 0x000001BC680BEFB0, 8 bytes long.
 Data: <&#176;G&#220;i&#188;   > B0 47 DC 69 BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BC680C0C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BC680B6130, 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 0x000001BC680C5D20, 16 bytes long.
 Data: < f h&#188;           > 08 66 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BC680C6090, 16 bytes long.
 Data: <&#224;e h&#188;           > E0 65 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BC680BFB20, 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 0x000001BC680C53C0, 16 bytes long.
 Data: <&#184;e h&#188;           > B8 65 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BC680C5640, 16 bytes long.
 Data: < e h&#188;           > 90 65 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BC680C58C0, 16 bytes long.
 Data: <he h&#188;           > 68 65 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BC680C5500, 16 bytes long.
 Data: <@e h&#188;           > 40 65 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BC680C4A90, 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 0x000001BC680C56E0, 16 bytes long.
 Data: < &#142; h&#188;           > 08 8E 0B 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BC680BF460, 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 0x000001BC680C5CD0, 16 bytes long.
 Data: <&#224;  h&#188;           > E0 8D 0B 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BC680C5820, 16 bytes long.
 Data: <&#184;  h&#188;           > B8 8D 0B 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BC680C5C30, 16 bytes long.
 Data: <   h&#188;           > 90 8D 0B 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BC680C5D70, 16 bytes long.
 Data: <h  h&#188;           > 68 8D 0B 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BC680C5FA0, 16 bytes long.
 Data: <@  h&#188;           > 40 8D 0B 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BC680C6040, 16 bytes long.
 Data: <   h&#188;           > 18 8D 0B 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BC680C00C0, 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 0x000001BC680C5BE0, 16 bytes long.
 Data: <&#240;&#140; h&#188;           > F0 8C 0B 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BC680B8CF0, 320 bytes long.
 Data: <&#224;[ h&#188;   &#192;  h&#188;   > E0 5B 0C 68 BC 01 00 00 C0 00 0C 68 BC 01 00 00 
{274} normal block at 0x000001BC680C5F50, 16 bytes long.
 Data: < e h&#188;           > 20 65 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BC680C54B0, 16 bytes long.
 Data: <&#248;d h&#188;           > F8 64 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BC680C0060, 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 0x000001BC680C55A0, 16 bytes long.
 Data: <&#208;d h&#188;           > D0 64 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BC680BF400, 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 0x000001BC680C5A50, 16 bytes long.
 Data: < d h&#188;           > 18 64 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BC680C5B90, 16 bytes long.
 Data: <&#240;c h&#188;           > F0 63 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BC680C5B40, 16 bytes long.
 Data: <&#200;c h&#188;           > C8 63 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BC680C5870, 16 bytes long.
 Data: <&#160;c h&#188;           > A0 63 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BC680C5410, 16 bytes long.
 Data: <xc h&#188;           > 78 63 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BC680C5AF0, 16 bytes long.
 Data: <Pc h&#188;           > 50 63 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BC680C5AA0, 16 bytes long.
 Data: <&#160;M h&#188;           > A0 4D 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BC680C4DA0, 40 bytes long.
 Data: <&#160;Z h&#188;   @\&#211;i&#188;   > A0 5A 0C 68 BC 01 00 00 40 5C D3 69 BC 01 00 00 
{260} normal block at 0x000001BC680C6130, 16 bytes long.
 Data: <0c h&#188;           > 30 63 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BC680C5FF0, 16 bytes long.
 Data: < c h&#188;           > 08 63 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BC680C0120, 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 0x000001BC680C5C80, 16 bytes long.
 Data: <&#224;b h&#188;           > E0 62 0C 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BC680C62E0, 992 bytes long.
 Data: < \ h&#188;      h&#188;   > 80 5C 0C 68 BC 01 00 00 20 01 0C 68 BC 01 00 00 
{92} normal block at 0x000001BC680BF520, 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 0x000001BC680BEE20, 16 bytes long.
 Data: <&#160;&#210; h&#188;           > A0 D2 0A 68 BC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BC680AD2A0, 40 bytes long.
 Data: < &#238; h&#188;    &#245; h&#188;   > 20 EE 0B 68 BC 01 00 00 20 F5 0B 68 BC 01 00 00 
{69} normal block at 0x000001BC680BE330, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 12 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BC680BE740, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 12 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BC680BE970, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BC680BE6F0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BC680BEB50, 16 bytes long.
 Data: <P   &#247;           > 50 04 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BC680BE600, 16 bytes long.
 Data: <0   &#247;           > 30 04 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BC680BED80, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BC680BE790, 16 bytes long.
 Data: <    &#247;           > 10 04 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BC680BE880, 16 bytes long.
 Data: <p   &#247;           > 70 04 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BC680BF0F0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 0D 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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