Task 38686053

Name test_754-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND9977_0
Workunit 31627502
Created 28 Oct 2026, 0:25:11 UTC
Sent 28 Oct 2026, 0:25:21 UTC
Report deadline 2 Nov 2026, 0:25:21 UTC
Received 28 Oct 2026, 0:56:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 29 min 13 sec
CPU time 27 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.27 MB
Peak swap size 14.46 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:28:16 (19460): wrapper (7.9.26016): starting
01:28:16 (19460): 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
01:28:17 (19460): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:28:17 (19460): 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_GPUGRID\slots\1\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_GPUGRID\slots\1\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
01:55:54 (19460): C:/Windows/system32/cmd.exe exited; CPU time 1661.828125
01:55:54 (19460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 21842273 bytes.
Dumping objects ->
{3835309} normal block at 0x0000025BC054B940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000025BBE7B51C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000025BBE7B5230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x0000025BBE7B50E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000025BBE7B55B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x0000025BC054A8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000025BC05A6C10, 180 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) : {3835220} normal block at 0x0000025BBE7AE2A0, 8 bytes long.
 Data: <  &#205;&#190;[   > 00 00 CD BE 5B 02 00 00 
{3834594} normal block at 0x0000025BC05A6B20, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000025BBE7AD850, 8 bytes long.
 Data: <@&#170;}&#190;[   > 40 AA 7D BE 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025BBE7B1C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025BBE7A6F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000025BBE7B6BD0, 16 bytes long.
 Data: <ho{&#190;[           > 68 6F 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025BBE7B6040, 16 bytes long.
 Data: <@o{&#190;[           > 40 6F 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025BBE7B0120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000025BBE7B6270, 16 bytes long.
 Data: < o{&#190;[           > 18 6F 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025BBE7B6B80, 16 bytes long.
 Data: <&#240;n{&#190;[           > F0 6E 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025BBE7B5FA0, 16 bytes long.
 Data: <&#200;n{&#190;[           > C8 6E 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025BBE7B6B30, 16 bytes long.
 Data: <&#160;n{&#190;[           > A0 6E 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025BBE7B5690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000025BBE7B6950, 16 bytes long.
 Data: <(&#247;y&#190;[           > 28 F7 79 BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025BBE7AF6A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000025BBE7B68B0, 16 bytes long.
 Data: < &#247;y&#190;[           > 00 F7 79 BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025BBE7B5D70, 16 bytes long.
 Data: <&#216;&#246;y&#190;[           > D8 F6 79 BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025BBE7B69A0, 16 bytes long.
 Data: <&#176;&#246;y&#190;[           > B0 F6 79 BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025BBE7B6360, 16 bytes long.
 Data: < &#246;y&#190;[           > 88 F6 79 BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025BBE7B6860, 16 bytes long.
 Data: <`&#246;y&#190;[           > 60 F6 79 BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025BBE7B6A90, 16 bytes long.
 Data: <8&#246;y&#190;[           > 38 F6 79 BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025BBE7B0000, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x0000025BBE7B6770, 16 bytes long.
 Data: < &#246;y&#190;[           > 10 F6 79 BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025BBE79F610, 320 bytes long.
 Data: <pg{&#190;[     {&#190;[   > 70 67 7B BE 5B 02 00 00 00 00 7B BE 5B 02 00 00 
{276} normal block at 0x0000025BBE7B6AE0, 16 bytes long.
 Data: < n{&#190;[           > 80 6E 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025BBE7B6810, 16 bytes long.
 Data: <Xn{&#190;[           > 58 6E 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025BBE7AF700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000025BBE7B67C0, 16 bytes long.
 Data: <0n{&#190;[           > 30 6E 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025BBE7AFA00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000025BBE7B6720, 16 bytes long.
 Data: <xm{&#190;[           > 78 6D 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025BBE7B6A40, 16 bytes long.
 Data: <Pm{&#190;[           > 50 6D 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025BBE7B6680, 16 bytes long.
 Data: <(m{&#190;[           > 28 6D 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025BBE7B64F0, 16 bytes long.
 Data: < m{&#190;[           > 00 6D 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025BBE7B6630, 16 bytes long.
 Data: <&#216;l{&#190;[           > D8 6C 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025BBE7B5DC0, 16 bytes long.
 Data: <&#176;l{&#190;[           > B0 6C 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025BBE7B5C80, 16 bytes long.
 Data: < V{&#190;[           > 20 56 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025BBE7B5620, 40 bytes long.
 Data: < \{&#190;[   &#192;&#168;T&#192;[   > 80 5C 7B BE 5B 02 00 00 C0 A8 54 C0 5B 02 00 00 
{262} normal block at 0x0000025BBE7B5FF0, 16 bytes long.
 Data: < l{&#190;[           > 90 6C 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025BBE7B5F50, 16 bytes long.
 Data: <hl{&#190;[           > 68 6C 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025BBE7AFB20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000025BBE7B6540, 16 bytes long.
 Data: <@l{&#190;[           > 40 6C 7B BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025BBE7B6C40, 992 bytes long.
 Data: <@e{&#190;[    &#251;z&#190;[   > 40 65 7B BE 5B 02 00 00 20 FB 7A BE 5B 02 00 00 
{94} normal block at 0x0000025BBE7AFFA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000025BBE7ADC10, 16 bytes long.
 Data: <&#160;&#242;y&#190;[           > A0 F2 79 BE 5B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025BBE79F2A0, 40 bytes long.
 Data: < &#220;z&#190;[   &#160; z&#190;[   > 10 DC 7A BE 5B 02 00 00 A0 FF 7A BE 5B 02 00 00 
{71} normal block at 0x0000025BBE7AE520, 16 bytes long.
 Data: < &#234;u4&#246;           > 80 EA 75 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025BBE7AE4D0, 16 bytes long.
 Data: <@&#233;u4&#246;           > 40 E9 75 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025BBE7AE2F0, 16 bytes long.
 Data: <&#248;Wr4&#246;           > F8 57 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025BBE7ADF80, 16 bytes long.
 Data: <&#216;Wr4&#246;           > D8 57 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025BBE7AE250, 16 bytes long.
 Data: <P r4&#246;           > 50 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025BBE7AE5C0, 16 bytes long.
 Data: <0 r4&#246;           > 30 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025BBE7ADAD0, 16 bytes long.
 Data: <&#224; r4&#246;           > E0 02 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025BBE7AE480, 16 bytes long.
 Data: <  r4&#246;           > 10 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025BBE7ADBC0, 16 bytes long.
 Data: <p r4&#246;           > 70 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025BBE7AE160, 16 bytes long.
 Data: < &#192;p4&#246;           > 18 C0 70 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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