Task 38681927

Name test_701-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND4332_0
Workunit 31623568
Created 27 Oct 2026, 5:53:30 UTC
Sent 27 Oct 2026, 5:53:37 UTC
Report deadline 1 Nov 2026, 5:53:37 UTC
Received 27 Oct 2026, 11:15:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 46 min 44 sec
CPU time 1 hours 43 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.57 MB
Peak swap size 6.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:31:14 (5212): wrapper (7.9.26016): starting
05:31:14 (5212): 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
05:31:16 (5212): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:31:16 (5212): 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
07:15:22 (5212): C:/Windows/system32/cmd.exe exited; CPU time 6214.781250
07:15:22 (5212): 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: 77377207 bytes.
Dumping objects ->
{3835209} normal block at 0x0000022C4BBE6D60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000022C4BBE7850, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000022C4BBE7070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x0000022C4BBE7310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000022C4BBE7150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x0000022C4D7C5760, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x0000022C4D7DCAC0, 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) : {3835120} normal block at 0x0000022C4BBB6A70, 8 bytes long.
 Data: <  &#185;K,   > 00 00 B9 4B 2C 02 00 00 
{3834523} normal block at 0x0000022C4D7DD720, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000022C4BBB7060, 8 bytes long.
 Data: <P &#133;M,   > 50 13 85 4D 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022C4BBC2A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C4BBAAE30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000022C4BBC3CF0, 16 bytes long.
 Data: <(K&#188;K,           > 28 4B BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C4BBC3930, 16 bytes long.
 Data: < K&#188;K,           > 00 4B BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022C4BBBC7F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000022C4BBC38E0, 16 bytes long.
 Data: <&#216;J&#188;K,           > D8 4A BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C4BBC3F20, 16 bytes long.
 Data: <&#176;J&#188;K,           > B0 4A BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C4BBC41A0, 16 bytes long.
 Data: < J&#188;K,           > 88 4A BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C4BBC3CA0, 16 bytes long.
 Data: <`J&#188;K,           > 60 4A BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C4BBBADF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000022C4BBC3C00, 16 bytes long.
 Data: <(&#192;&#187;K,           > 28 C0 BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C4BBBC790, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000022C4BBC3BB0, 16 bytes long.
 Data: < &#192;&#187;K,           > 00 C0 BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C4BBC3980, 16 bytes long.
 Data: <&#216;&#191;&#187;K,           > D8 BF BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C4BBC3B60, 16 bytes long.
 Data: <&#176;&#191;&#187;K,           > B0 BF BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C4BBC4330, 16 bytes long.
 Data: < &#191;&#187;K,           > 88 BF BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C4BBC40B0, 16 bytes long.
 Data: <`&#191;&#187;K,           > 60 BF BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C4BBC4740, 16 bytes long.
 Data: <8&#191;&#187;K,           > 38 BF BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C4BBBC6D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000022C4BBC3DE0, 16 bytes long.
 Data: < &#191;&#187;K,           > 10 BF BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C4BBBBF10, 320 bytes long.
 Data: <&#224;=&#188;K,   &#208;&#198;&#187;K,   > E0 3D BC 4B 2C 02 00 00 D0 C6 BB 4B 2C 02 00 00 
{268} normal block at 0x0000022C4BBC3840, 16 bytes long.
 Data: <@J&#188;K,           > 40 4A BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C4BBC4010, 16 bytes long.
 Data: < J&#188;K,           > 18 4A BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C4BBBC550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000022C4BBC4790, 16 bytes long.
 Data: <&#240;I&#188;K,           > F0 49 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C4BBBC9D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000022C4BBC4470, 16 bytes long.
 Data: <8I&#188;K,           > 38 49 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C4BBC3890, 16 bytes long.
 Data: < I&#188;K,           > 10 49 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C4BBC3A20, 16 bytes long.
 Data: <&#232;H&#188;K,           > E8 48 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C4BBC3B10, 16 bytes long.
 Data: <&#192;H&#188;K,           > C0 48 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C4BBC46F0, 16 bytes long.
 Data: < H&#188;K,           > 98 48 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C4BBC3A70, 16 bytes long.
 Data: <pH&#188;K,           > 70 48 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022C4BBC43D0, 16 bytes long.
 Data: < &#180;&#187;K,           > 80 B4 BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022C4BBBB480, 40 bytes long.
 Data: <&#208;C&#188;K,   `W|M,   > D0 43 BC 4B 2C 02 00 00 60 57 7C 4D 2C 02 00 00 
{254} normal block at 0x0000022C4BBC46A0, 16 bytes long.
 Data: <PH&#188;K,           > 50 48 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022C4BBC42E0, 16 bytes long.
 Data: <(H&#188;K,           > 28 48 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022C4BBBCDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000022C4BBC4650, 16 bytes long.
 Data: < H&#188;K,           > 00 48 BC 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022C4BBC4800, 992 bytes long.
 Data: <PF&#188;K,   &#240;&#205;&#187;K,   > 50 46 BC 4B 2C 02 00 00 F0 CD BB 4B 2C 02 00 00 
{86} normal block at 0x0000022C4BBBC5B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000022C4BBB66B0, 16 bytes long.
 Data: <&#192;&#178;&#187;K,           > C0 B2 BB 4B 2C 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022C4BBBB2C0, 40 bytes long.
 Data: <&#176;f&#187;K,   &#176;&#197;&#187;K,   > B0 66 BB 4B 2C 02 00 00 B0 C5 BB 4B 2C 02 00 00 
{63} normal block at 0x0000022C4BBB6DE0, 16 bytes long.
 Data: < &#234;h&#188;&#246;           > 80 EA 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C4BBB6A20, 16 bytes long.
 Data: <@&#233;h&#188;&#246;           > 40 E9 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C4BBB6520, 16 bytes long.
 Data: <&#248;We&#188;&#246;           > F8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022C4BBB7010, 16 bytes long.
 Data: <&#216;We&#188;&#246;           > D8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022C4BBB6BB0, 16 bytes long.
 Data: <P e&#188;&#246;           > 50 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022C4BBB68E0, 16 bytes long.
 Data: <0 e&#188;&#246;           > 30 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022C4BBB6840, 16 bytes long.
 Data: <&#224; e&#188;&#246;           > E0 02 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022C4BBB6FC0, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022C4BBB6AC0, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022C4BBB6390, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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