Task 38698272

Name test_880-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND1515_0
Workunit 31638799
Created 2 Nov 2026, 7:48:28 UTC
Sent 2 Nov 2026, 7:48:30 UTC
Report deadline 7 Nov 2026, 7:48:30 UTC
Received 2 Nov 2026, 9:30:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598455
Run time 1 hours 35 min 46 sec
CPU time 1 hours 27 min 47 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 715.06 MB
Peak swap size 6.79 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:58:07 (5660): wrapper (7.9.26016): starting
02:58:07 (5660): 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
02:58:17 (5660): Library/usr/bin/tar.exe exited; CPU time 0.046875
02:58:17 (5660): 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\8\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\8\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
04:29:47 (5660): C:/Windows/system32/cmd.exe exited; CPU time 5267.328125
04:29:47 (5660): 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: 106265817 bytes.
Dumping objects ->
{3835447} normal block at 0x000001D71DBB46D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835436} normal block at 0x000001D71DBB4660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835425} normal block at 0x000001D71DBB42E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835414} normal block at 0x000001D71BDC5560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835403} normal block at 0x000001D71BDC5330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835372} normal block at 0x000001D71DA309D0, 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) : {3835359} normal block at 0x000001D71BDBAF60, 8 bytes long.
 Data: <  " &#215;   > 00 00 22 1C D7 01 00 00 
{3833967} normal block at 0x000001D71BDBB780, 8 bytes long.
 Data: <`&#221;&#218; &#215;   > 60 DD DA 1B D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D71BDC1DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D71BDB6320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001D71BDC6870, 16 bytes long.
 Data: <hp&#220; &#215;           > 68 70 DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D71BDC6820, 16 bytes long.
 Data: <@p&#220; &#215;           > 40 70 DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D71BDBEC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001D71BDC6780, 16 bytes long.
 Data: < p&#220; &#215;           > 18 70 DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D71BDC6C80, 16 bytes long.
 Data: <&#240;o&#220; &#215;           > F0 6F DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D71BDC6B90, 16 bytes long.
 Data: <&#200;o&#220; &#215;           > C8 6F DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D71BDC6320, 16 bytes long.
 Data: <&#160;o&#220; &#215;           > A0 6F DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D71BDC52C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001D71BDC6640, 16 bytes long.
 Data: <&#216;&#142;&#219; &#215;           > D8 8E DB 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D71BDBE910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001D71BDC6690, 16 bytes long.
 Data: <&#176;&#142;&#219; &#215;           > B0 8E DB 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D71BDC63C0, 16 bytes long.
 Data: < &#142;&#219; &#215;           > 88 8E DB 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D71BDC6050, 16 bytes long.
 Data: <`&#142;&#219; &#215;           > 60 8E DB 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D71BDC6CD0, 16 bytes long.
 Data: <8&#142;&#219; &#215;           > 38 8E DB 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D71BDC6730, 16 bytes long.
 Data: < &#142;&#219; &#215;           > 10 8E DB 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D71BDC67D0, 16 bytes long.
 Data: <&#232; &#219; &#215;           > E8 8D DB 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D71BDBEF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001D71BDC6A50, 16 bytes long.
 Data: <&#192; &#219; &#215;           > C0 8D DB 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D71BDB8DC0, 320 bytes long.
 Data: <Pj&#220; &#215;    &#239;&#219; &#215;   > 50 6A DC 1B D7 01 00 00 10 EF DB 1B D7 01 00 00 
{279} normal block at 0x000001D71BDC6280, 16 bytes long.
 Data: < o&#220; &#215;           > 80 6F DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D71BDC62D0, 16 bytes long.
 Data: <Xo&#220; &#215;           > 58 6F DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D71BDBEA90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001D71BDC65F0, 16 bytes long.
 Data: <0o&#220; &#215;           > 30 6F DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D71BDBF030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001D71BDC6B40, 16 bytes long.
 Data: <xn&#220; &#215;           > 78 6E DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D71BDC68C0, 16 bytes long.
 Data: <Pn&#220; &#215;           > 50 6E DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D71BDC5DD0, 16 bytes long.
 Data: <(n&#220; &#215;           > 28 6E DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D71BDC60A0, 16 bytes long.
 Data: < n&#220; &#215;           > 00 6E DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D71BDC6000, 16 bytes long.
 Data: <&#216;m&#220; &#215;           > D8 6D DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D71BDC6230, 16 bytes long.
 Data: <&#176;m&#220; &#215;           > B0 6D DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D71BDC6A00, 16 bytes long.
 Data: < T&#220; &#215;           > 10 54 DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D71BDC5410, 40 bytes long.
 Data: < j&#220; &#215;   &#208;	&#163; &#215;   > 00 6A DC 1B D7 01 00 00 D0 09 A3 1D D7 01 00 00 
{265} normal block at 0x000001D71BDC5D80, 16 bytes long.
 Data: < m&#220; &#215;           > 90 6D DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D71BDC65A0, 16 bytes long.
 Data: <hm&#220; &#215;           > 68 6D DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D71BDBF270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001D71BDC66E0, 16 bytes long.
 Data: <@m&#220; &#215;           > 40 6D DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D71BDC6D40, 992 bytes long.
 Data: <&#224;f&#220; &#215;   p&#242;&#219; &#215;   > E0 66 DC 1B D7 01 00 00 70 F2 DB 1B D7 01 00 00 
{97} normal block at 0x000001D71BDBF2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001D71BDBB3C0, 16 bytes long.
 Data: <&#208;U&#220; &#215;           > D0 55 DC 1B D7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001D71BDC55D0, 40 bytes long.
 Data: <&#192;&#179;&#219; &#215;   &#208;&#242;&#219; &#215;   > C0 B3 DB 1B D7 01 00 00 D0 F2 DB 1B D7 01 00 00 
{74} normal block at 0x000001D71BDBB370, 16 bytes long.
 Data: < &#234;&#135;&#188;&#246;           > 80 EA 87 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D71BDBAC40, 16 bytes long.
 Data: <@&#233;&#135;&#188;&#246;           > 40 E9 87 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D71BDBAF10, 16 bytes long.
 Data: <&#248;W&#132;&#188;&#246;           > F8 57 84 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D71BDBB5A0, 16 bytes long.
 Data: <&#216;W&#132;&#188;&#246;           > D8 57 84 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D71BDBA8D0, 16 bytes long.
 Data: <P &#132;&#188;&#246;           > 50 04 84 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D71BDBAE70, 16 bytes long.
 Data: <0 &#132;&#188;&#246;           > 30 04 84 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D71BDBAB50, 16 bytes long.
 Data: <&#224; &#132;&#188;&#246;           > E0 02 84 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D71BDBA880, 16 bytes long.
 Data: <  &#132;&#188;&#246;           > 10 04 84 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D71BDBB320, 16 bytes long.
 Data: <p &#132;&#188;&#246;           > 70 04 84 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D71BDBB500, 16 bytes long.
 Data: < &#192;&#130;&#188;&#246;           > 18 C0 82 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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