Task 38669557

Name test_774-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND2246_0
Workunit 31611888
Created 25 Oct 2026, 14:54:42 UTC
Sent 25 Oct 2026, 14:54:44 UTC
Report deadline 30 Oct 2026, 14:54:44 UTC
Received 25 Oct 2026, 16:17:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648022
Run time 28 min 7 sec
CPU time 26 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 18,986.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 805.40 MB
Peak swap size 10.01 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:49:47 (34056): wrapper (7.9.26016): starting
17:49:47 (34056): 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
17:49:48 (34056): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:49:48 (34056): 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
18:17:12 (34056): C:/Windows/system32/cmd.exe exited; CPU time 1591.531250
18:17:12 (34056): 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: 47259067 bytes.
Dumping objects ->
{3835491} normal block at 0x000002B9A667D270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002B9A667CCC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000002B9A667D5F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x000002B9A4A04CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x000002B9A4A04BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x000002B9A66C4380, 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) : {3835403} normal block at 0x000002B9A49FEEB0, 8 bytes long.
 Data: <  &#154;&#164;&#185;   > 00 00 9A A4 B9 02 00 00 
{3833963} normal block at 0x000002B9A49FF180, 8 bytes long.
 Data: <0A&#160;&#164;&#185;   > 30 41 A0 A4 B9 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002B9A49FD490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B9A49EEF70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002B9A4A058E0, 16 bytes long.
 Data: < h&#160;&#164;&#185;           > 08 68 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B9A4A05890, 16 bytes long.
 Data: <&#224;g&#160;&#164;&#185;           > E0 67 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B9A4A008C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002B9A4A057F0, 16 bytes long.
 Data: <&#184;g&#160;&#164;&#185;           > B8 67 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B9A4A05E30, 16 bytes long.
 Data: < g&#160;&#164;&#185;           > 90 67 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B9A4A061A0, 16 bytes long.
 Data: <hg&#160;&#164;&#185;           > 68 67 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B9A4A062E0, 16 bytes long.
 Data: <@g&#160;&#164;&#185;           > 40 67 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B9A4A04990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002B9A4A06010, 16 bytes long.
 Data: <  &#159;&#164;&#185;           > 18 8F 9F A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B9A4A000E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002B9A4A05F70, 16 bytes long.
 Data: <&#240;&#142;&#159;&#164;&#185;           > F0 8E 9F A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B9A4A05750, 16 bytes long.
 Data: <&#200;&#142;&#159;&#164;&#185;           > C8 8E 9F A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B9A4A06470, 16 bytes long.
 Data: <&#160;&#142;&#159;&#164;&#185;           > A0 8E 9F A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B9A4A05AC0, 16 bytes long.
 Data: <x&#142;&#159;&#164;&#185;           > 78 8E 9F A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B9A4A06240, 16 bytes long.
 Data: <P&#142;&#159;&#164;&#185;           > 50 8E 9F A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B9A4A06420, 16 bytes long.
 Data: <(&#142;&#159;&#164;&#185;           > 28 8E 9F A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B9A49FFE40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002B9A4A05570, 16 bytes long.
 Data: < &#142;&#159;&#164;&#185;           > 00 8E 9F A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B9A49F8E00, 320 bytes long.
 Data: <pU&#160;&#164;&#185;   @&#254;&#159;&#164;&#185;   > 70 55 A0 A4 B9 02 00 00 40 FE 9F A4 B9 02 00 00 
{277} normal block at 0x000002B9A4A059D0, 16 bytes long.
 Data: < g&#160;&#164;&#185;           > 20 67 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B9A4A05700, 16 bytes long.
 Data: <&#248;f&#160;&#164;&#185;           > F8 66 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B9A49FFD80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002B9A4A057A0, 16 bytes long.
 Data: <&#208;f&#160;&#164;&#185;           > D0 66 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B9A4A002C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002B9A4A056B0, 16 bytes long.
 Data: < f&#160;&#164;&#185;           > 18 66 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B9A4A05840, 16 bytes long.
 Data: <&#240;e&#160;&#164;&#185;           > F0 65 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B9A4A05BB0, 16 bytes long.
 Data: <&#200;e&#160;&#164;&#185;           > C8 65 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B9A4A05A70, 16 bytes long.
 Data: <&#160;e&#160;&#164;&#185;           > A0 65 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B9A4A06290, 16 bytes long.
 Data: <xe&#160;&#164;&#185;           > 78 65 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B9A4A05610, 16 bytes long.
 Data: <Pe&#160;&#164;&#185;           > 50 65 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B9A4A05B60, 16 bytes long.
 Data: <&#176;H&#160;&#164;&#185;           > B0 48 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B9A4A048B0, 40 bytes long.
 Data: <`[&#160;&#164;&#185;    Cl&#166;&#185;   > 60 5B A0 A4 B9 02 00 00 80 43 6C A6 B9 02 00 00 
{263} normal block at 0x000002B9A4A05B10, 16 bytes long.
 Data: <0e&#160;&#164;&#185;           > 30 65 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B9A4A05660, 16 bytes long.
 Data: < e&#160;&#164;&#185;           > 08 65 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B9A4A00920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002B9A4A055C0, 16 bytes long.
 Data: <&#224;d&#160;&#164;&#185;           > E0 64 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B9A4A064E0, 992 bytes long.
 Data: <&#192;U&#160;&#164;&#185;    	&#160;&#164;&#185;   > C0 55 A0 A4 B9 02 00 00 20 09 A0 A4 B9 02 00 00 
{95} normal block at 0x000002B9A4A00560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002B9A49FF130, 16 bytes long.
 Data: < I&#160;&#164;&#185;           > 20 49 A0 A4 B9 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002B9A4A04920, 40 bytes long.
 Data: <0&#241;&#159;&#164;&#185;   ` &#160;&#164;&#185;   > 30 F1 9F A4 B9 02 00 00 60 05 A0 A4 B9 02 00 00 
{72} normal block at 0x000002B9A49FF090, 16 bytes long.
 Data: < &#234;&#249;P&#246;           > 80 EA F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B9A49FF1D0, 16 bytes long.
 Data: <@&#233;&#249;P&#246;           > 40 E9 F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B9A49FF040, 16 bytes long.
 Data: <&#248;W&#246;P&#246;           > F8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B9A49FF7C0, 16 bytes long.
 Data: <&#216;W&#246;P&#246;           > D8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B9A49FEE60, 16 bytes long.
 Data: <P &#246;P&#246;           > 50 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B9A49FF360, 16 bytes long.
 Data: <0 &#246;P&#246;           > 30 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B9A49FEFF0, 16 bytes long.
 Data: <&#224; &#246;P&#246;           > E0 02 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B9A49FF4A0, 16 bytes long.
 Data: <  &#246;P&#246;           > 10 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B9A49FEC30, 16 bytes long.
 Data: <p &#246;P&#246;           > 70 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B9A49FF810, 16 bytes long.
 Data: < &#192;&#244;P&#246;           > 18 C0 F4 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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