Task 38672233

Name test_941-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND6837_1
Workunit 31614374
Created 25 Oct 2026, 22:49:05 UTC
Sent 25 Oct 2026, 22:49:10 UTC
Report deadline 30 Oct 2026, 22:49:10 UTC
Received 26 Oct 2026, 17:53:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648117
Run time 20 min 37 sec
CPU time 19 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,121.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.57 MB
Peak swap size 6.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:31:57 (46568): wrapper (7.9.26016): starting
18:31:57 (46568): 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
18:31:58 (46568): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:31:58 (46568): 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 'E:\BOINC\data\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 'E:\BOINC\data\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
18:51:42 (46568): C:/Windows/system32/cmd.exe exited; CPU time 1161.953125
18:51:42 (46568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 28049811 bytes.
Dumping objects ->
{3835311} normal block at 0x000001E528A0A960, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835300} normal block at 0x000001E528A04A00, 32 bytes long.
 Data: <HOME=E:\BOINC\da> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835289} normal block at 0x000001E528A04940, 32 bytes long.
 Data: <TMP=E:\BOINC\dat> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835278} normal block at 0x000001E528A052A0, 32 bytes long.
 Data: <TEMP=E:\BOINC\da> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835267} normal block at 0x000001E528A04580, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835236} normal block at 0x000001E528A0B370, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835225} normal block at 0x000001E5289D1E20, 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) : {3835222} normal block at 0x000001E526C60980, 8 bytes long.
 Data: <   '&#229;   > 00 00 0A 27 E5 01 00 00 
{3834590} normal block at 0x000001E5289D2450, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x000001E526C60E30, 8 bytes long.
 Data: <&#192;  (&#229;   > C0 83 A1 28 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001E526C595B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001E526C4F080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001E526C696D0, 16 bytes long.
 Data: <8&#157;&#198;&&#229;           > 38 9D C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001E526C69680, 16 bytes long.
 Data: < &#157;&#198;&&#229;           > 10 9D C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E526C626F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001E526C69130, 16 bytes long.
 Data: <&#232;&#156;&#198;&&#229;           > E8 9C C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E526C69630, 16 bytes long.
 Data: <&#192;&#156;&#198;&&#229;           > C0 9C C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E526C69860, 16 bytes long.
 Data: < &#156;&#198;&&#229;           > 98 9C C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E526C68D20, 16 bytes long.
 Data: <p&#156;&#198;&&#229;           > 70 9C C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E526C67120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001E526C68E60, 16 bytes long.
 Data: <h&#191;&#197;&&#229;           > 68 BF C5 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E526C625D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001E526C690E0, 16 bytes long.
 Data: <@&#191;&#197;&&#229;           > 40 BF C5 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E526C68E10, 16 bytes long.
 Data: < &#191;&#197;&&#229;           > 18 BF C5 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E526C69040, 16 bytes long.
 Data: <&#240;&#190;&#197;&&#229;           > F0 BE C5 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E526C69590, 16 bytes long.
 Data: <&#200;&#190;&#197;&&#229;           > C8 BE C5 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E526C68A50, 16 bytes long.
 Data: <&#160;&#190;&#197;&&#229;           > A0 BE C5 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E526C695E0, 16 bytes long.
 Data: <x&#190;&#197;&&#229;           > 78 BE C5 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E526C62690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000001E526C69540, 16 bytes long.
 Data: <P&#190;&#197;&&#229;           > 50 BE C5 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E526C5BE50, 320 bytes long.
 Data: <@&#149;&#198;&&#229;    &&#198;&&#229;   > 40 95 C6 26 E5 01 00 00 90 26 C6 26 E5 01 00 00 
{284} normal block at 0x000001E526C694A0, 16 bytes long.
 Data: <P&#156;&#198;&&#229;           > 50 9C C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E526C69720, 16 bytes long.
 Data: <(&#156;&#198;&&#229;           > 28 9C C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E526C62CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001E526C69400, 16 bytes long.
 Data: < &#156;&#198;&&#229;           > 00 9C C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E526C62C30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001E526C68FA0, 16 bytes long.
 Data: <H&#155;&#198;&&#229;           > 48 9B C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E526C69090, 16 bytes long.
 Data: < &#155;&#198;&&#229;           > 20 9B C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E526C68EB0, 16 bytes long.
 Data: <&#248;&#154;&#198;&&#229;           > F8 9A C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E526C68FF0, 16 bytes long.
 Data: <&#208;&#154;&#198;&&#229;           > D0 9A C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E526C69900, 16 bytes long.
 Data: <&#168;&#154;&#198;&&#229;           > A8 9A C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E526C693B0, 16 bytes long.
 Data: < &#154;&#198;&&#229;           > 80 9A C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E526C69220, 16 bytes long.
 Data: <Ps&#198;&&#229;           > 50 73 C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E526C67350, 40 bytes long.
 Data: < &#146;&#198;&&#229;   p&#179;&#160;(&#229;   > 20 92 C6 26 E5 01 00 00 70 B3 A0 28 E5 01 00 00 
{270} normal block at 0x000001E526C699A0, 16 bytes long.
 Data: <`&#154;&#198;&&#229;           > 60 9A C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E526C698B0, 16 bytes long.
 Data: <8&#154;&#198;&&#229;           > 38 9A C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E526C63170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001E526C69950, 16 bytes long.
 Data: < &#154;&#198;&&#229;           > 10 9A C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E526C69A10, 992 bytes long.
 Data: <P &#198;&&#229;   p1&#198;&&#229;   > 50 99 C6 26 E5 01 00 00 70 31 C6 26 E5 01 00 00 
{102} normal block at 0x000001E526C63470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001E526C603E0, 16 bytes long.
 Data: < u&#198;&&#229;           > 80 75 C6 26 E5 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001E526C67580, 40 bytes long.
 Data: <&#224; &#198;&&#229;   p4&#198;&&#229;   > E0 03 C6 26 E5 01 00 00 70 34 C6 26 E5 01 00 00 
{79} normal block at 0x000001E526C61010, 16 bytes long.
 Data: < &#234;&#234;&#237;&#246;           > 80 EA EA ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001E526C60430, 16 bytes long.
 Data: <@&#233;&#234;&#237;&#246;           > 40 E9 EA ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001E526C60F70, 16 bytes long.
 Data: <&#248;W&#231;&#237;&#246;           > F8 57 E7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001E526C601B0, 16 bytes long.
 Data: <&#216;W&#231;&#237;&#246;           > D8 57 E7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E526C605C0, 16 bytes long.
 Data: <P &#231;&#237;&#246;           > 50 04 E7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E526C60570, 16 bytes long.
 Data: <0 &#231;&#237;&#246;           > 30 04 E7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E526C60890, 16 bytes long.
 Data: <&#224; &#231;&#237;&#246;           > E0 02 E7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E526C60160, 16 bytes long.
 Data: <  &#231;&#237;&#246;           > 10 04 E7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E526C60390, 16 bytes long.
 Data: <p &#231;&#237;&#246;           > 70 04 E7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E526C60930, 16 bytes long.
 Data: < &#192;&#229;&#237;&#246;           > 18 C0 E5 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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