Task 38674740

Name test_749-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND1962_0
Workunit 31616760
Created 26 Oct 2026, 6:12:28 UTC
Sent 26 Oct 2026, 6:12:31 UTC
Report deadline 31 Oct 2026, 6:12:31 UTC
Received 26 Oct 2026, 9:12:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652544
Run time 45 min 6 sec
CPU time 42 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,076.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.34 MB
Peak swap size 12.91 GB
Peak disk usage 3.50 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:28:59 (13752): wrapper (7.9.26016): starting
09:28:59 (13752): 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
09:29:02 (13752): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:29:02 (13752): 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\5\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\5\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
10:11:46 (13752): C:/Windows/system32/cmd.exe exited; CPU time 2534.828125
10:11:46 (13752): 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: 66591387 bytes.
Dumping objects ->
{3835258} normal block at 0x000001A2C3CD1410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001A2C3CD0E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001A2C3CD0AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x000001A2C3CD0C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001A2C3CD0920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x000001A2C3D7B320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001A2C3E936F0, 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) : {3835169} normal block at 0x000001A2C20C5670, 8 bytes long.
 Data: <  &#238;&#195;&#162;   > 00 00 EE C3 A2 01 00 00 
{3834553} normal block at 0x000001A2C3E93960, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001A2C20C5620, 8 bytes long.
 Data: <@&#169; &#194;&#162;   > 40 A9 0B C2 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A2C20D0BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A2C20BB5C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001A2C20D2510, 16 bytes long.
 Data: <&#232;. &#194;&#162;           > E8 2E 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A2C20D1D90, 16 bytes long.
 Data: <&#192;. &#194;&#162;           > C0 2E 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A2C20CC2C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001A2C20D2470, 16 bytes long.
 Data: < . &#194;&#162;           > 98 2E 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2C20D2B50, 16 bytes long.
 Data: <p. &#194;&#162;           > 70 2E 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2C20D2420, 16 bytes long.
 Data: <H. &#194;&#162;           > 48 2E 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2C20D27E0, 16 bytes long.
 Data: < . &#194;&#162;           > 20 2E 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2C20CA520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001A2C20D2AB0, 16 bytes long.
 Data: <&#184;&#178; &#194;&#162;           > B8 B2 0B C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A2C20CBF60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001A2C20D2920, 16 bytes long.
 Data: < &#178; &#194;&#162;           > 90 B2 0B C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2C20D2740, 16 bytes long.
 Data: <h&#178; &#194;&#162;           > 68 B2 0B C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A2C20D2830, 16 bytes long.
 Data: <@&#178; &#194;&#162;           > 40 B2 0B C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A2C20D23D0, 16 bytes long.
 Data: < &#178; &#194;&#162;           > 18 B2 0B C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A2C20D2380, 16 bytes long.
 Data: <&#240;&#177; &#194;&#162;           > F0 B1 0B C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A2C20D2290, 16 bytes long.
 Data: <&#200;&#177; &#194;&#162;           > C8 B1 0B C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A2C20CBBA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001A2C20D2B00, 16 bytes long.
 Data: <&#160;&#177; &#194;&#162;           > A0 B1 0B C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A2C20BB1A0, 320 bytes long.
 Data: < + &#194;&#162;   &#160;&#187; &#194;&#162;   > 00 2B 0D C2 A2 01 00 00 A0 BB 0C C2 A2 01 00 00 
{269} normal block at 0x000001A2C20D1C00, 16 bytes long.
 Data: < . &#194;&#162;           > 00 2E 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A2C20D2600, 16 bytes long.
 Data: <&#216;- &#194;&#162;           > D8 2D 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A2C20CB8A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001A2C20D2240, 16 bytes long.
 Data: <&#176;- &#194;&#162;           > B0 2D 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A2C20CC140, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001A2C20D24C0, 16 bytes long.
 Data: <&#248;, &#194;&#162;           > F8 2C 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A2C20D2A60, 16 bytes long.
 Data: <&#208;, &#194;&#162;           > D0 2C 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A2C20D2100, 16 bytes long.
 Data: <&#168;, &#194;&#162;           > A8 2C 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A2C20D2010, 16 bytes long.
 Data: < , &#194;&#162;           > 80 2C 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A2C20D20B0, 16 bytes long.
 Data: <X, &#194;&#162;           > 58 2C 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A2C20D2A10, 16 bytes long.
 Data: <0, &#194;&#162;           > 30 2C 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A2C20D1CF0, 16 bytes long.
 Data: <&#208;&#163; &#194;&#162;           > D0 A3 0C C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A2C20CA3D0, 40 bytes long.
 Data: <&#240;  &#194;&#162;    &#179;&#215;&#195;&#162;   > F0 1C 0D C2 A2 01 00 00 20 B3 D7 C3 A2 01 00 00 
{255} normal block at 0x000001A2C20D2650, 16 bytes long.
 Data: < , &#194;&#162;           > 10 2C 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A2C20D2060, 16 bytes long.
 Data: <&#232;+ &#194;&#162;           > E8 2B 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A2C20CC0E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001A2C20D1C50, 16 bytes long.
 Data: <&#192;+ &#194;&#162;           > C0 2B 0D C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001A2C20D2BC0, 992 bytes long.
 Data: <P  &#194;&#162;   &#224;&#192; &#194;&#162;   > 50 1C 0D C2 A2 01 00 00 E0 C0 0C C2 A2 01 00 00 
{87} normal block at 0x000001A2C20CBD20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001A2C20C6070, 16 bytes long.
 Data: < &#166; &#194;&#162;           > 00 A6 0C C2 A2 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001A2C20CA600, 40 bytes long.
 Data: <p` &#194;&#162;    &#189; &#194;&#162;   > 70 60 0C C2 A2 01 00 00 20 BD 0C C2 A2 01 00 00 
{64} normal block at 0x000001A2C20C5C60, 16 bytes long.
 Data: < &#234; &#202;&#246;           > 80 EA 90 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A2C20C5850, 16 bytes long.
 Data: <@&#233; &#202;&#246;           > 40 E9 90 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A2C20C5580, 16 bytes long.
 Data: <&#248;W &#202;&#246;           > F8 57 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A2C20C6160, 16 bytes long.
 Data: <&#216;W &#202;&#246;           > D8 57 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A2C20C6250, 16 bytes long.
 Data: <P  &#202;&#246;           > 50 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A2C20C5FD0, 16 bytes long.
 Data: <0  &#202;&#246;           > 30 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A2C20C5760, 16 bytes long.
 Data: <&#224;  &#202;&#246;           > E0 02 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A2C20C6200, 16 bytes long.
 Data: <   &#202;&#246;           > 10 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A2C20C6110, 16 bytes long.
 Data: <p  &#202;&#246;           > 70 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A2C20C53F0, 16 bytes long.
 Data: < &#192;&#139;&#202;&#246;           > 18 C0 8B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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