Task 38666728

Name test_976-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND3036_1
Workunit 31609155
Created 25 Oct 2026, 4:30:29 UTC
Sent 25 Oct 2026, 5:05:19 UTC
Report deadline 30 Oct 2026, 5:05:19 UTC
Received 25 Oct 2026, 8:00:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648120
Run time 2 hours 54 min 16 sec
CPU time 2 hours 48 min 12 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 48,740.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.75 MB
Peak swap size 13.03 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:06:19 (44340): wrapper (7.9.26016): starting
06:06:19 (44340): 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
06:06:20 (44340): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:06:20 (44340): 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\27\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\27\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
08:59:46 (44340): C:/Windows/system32/cmd.exe exited; CPU time 10092.296875
08:59:46 (44340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 255608989 bytes.
Dumping objects ->
{3835618} normal block at 0x0000026489E9D730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x0000026489E9D490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x00000264881A4C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835585} normal block at 0x00000264881A4B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x00000264881A4AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x0000026489EE6900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000026489EFEEC0, 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) : {3835529} normal block at 0x000002648819EB20, 8 bytes long.
 Data: <    d   > 00 00 17 88 64 02 00 00 
{3834721} normal block at 0x0000026489EFF0D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002648819EAD0, 8 bytes long.
 Data: < E&#244;&#137;d   > 90 45 F4 89 64 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000264881A14A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026488196000, 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 0x00000264881A6070, 16 bytes long.
 Data: <8f  d           > 38 66 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000264881A5D50, 16 bytes long.
 Data: < f  d           > 10 66 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000264881A0590, 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 0x00000264881A62A0, 16 bytes long.
 Data: <&#232;e  d           > E8 65 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000264881A5A80, 16 bytes long.
 Data: <&#192;e  d           > C0 65 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000264881A58A0, 16 bytes long.
 Data: < e  d           > 98 65 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000264881A5D00, 16 bytes long.
 Data: <pe  d           > 70 65 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000264881A4DD0, 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 0x00000264881A54E0, 16 bytes long.
 Data: < &#181;  d           > 88 B5 18 88 64 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000264881A0050, 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 0x00000264881A5440, 16 bytes long.
 Data: <`&#181;  d           > 60 B5 18 88 64 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000264881A53F0, 16 bytes long.
 Data: <8&#181;  d           > 38 B5 18 88 64 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000264881A5CB0, 16 bytes long.
 Data: < &#181;  d           > 10 B5 18 88 64 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000264881A5A30, 16 bytes long.
 Data: <&#232;&#180;  d           > E8 B4 18 88 64 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000264881A5F80, 16 bytes long.
 Data: <&#192;&#180;  d           > C0 B4 18 88 64 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000264881A5670, 16 bytes long.
 Data: < &#180;  d           > 98 B4 18 88 64 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000264881A03B0, 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 0x00000264881A5990, 16 bytes long.
 Data: <p&#180;  d           > 70 B4 18 88 64 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002648818B470, 320 bytes long.
 Data: < Y  d   &#176;   d   > 90 59 1A 88 64 02 00 00 B0 03 1A 88 64 02 00 00 
{277} normal block at 0x00000264881A6020, 16 bytes long.
 Data: <Pe  d           > 50 65 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000264881A6110, 16 bytes long.
 Data: <(e  d           > 28 65 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002648819FA50, 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 0x00000264881A5AD0, 16 bytes long.
 Data: < e  d           > 00 65 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002648819FFF0, 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 0x00000264881A55D0, 16 bytes long.
 Data: <Hd  d           > 48 64 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000264881A5E40, 16 bytes long.
 Data: < d  d           > 20 64 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000264881A53A0, 16 bytes long.
 Data: <&#248;c  d           > F8 63 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000264881A61B0, 16 bytes long.
 Data: <&#208;c  d           > D0 63 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000264881A59E0, 16 bytes long.
 Data: <&#168;c  d           > A8 63 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000264881A5350, 16 bytes long.
 Data: < c  d           > 80 63 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000264881A5E90, 16 bytes long.
 Data: <pI  d           > 70 49 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000264881A4970, 40 bytes long.
 Data: < ^  d    i&#238;&#137;d   > 90 5E 1A 88 64 02 00 00 00 69 EE 89 64 02 00 00 
{263} normal block at 0x00000264881A5DF0, 16 bytes long.
 Data: <`c  d           > 60 63 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000264881A5F30, 16 bytes long.
 Data: <8c  d           > 38 63 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000264881A0350, 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 0x00000264881A5EE0, 16 bytes long.
 Data: < c  d           > 10 63 1A 88 64 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000264881A6310, 992 bytes long.
 Data: <&#224;^  d   P   d   > E0 5E 1A 88 64 02 00 00 50 03 1A 88 64 02 00 00 
{95} normal block at 0x000002648819FB70, 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 0x000002648819E850, 16 bytes long.
 Data: <p&#193;  d           > 70 C1 18 88 64 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002648818C170, 40 bytes long.
 Data: <P&#232;  d   p&#251;  d   > 50 E8 19 88 64 02 00 00 70 FB 19 88 64 02 00 00 
{72} normal block at 0x000002648819EDA0, 16 bytes long.
 Data: < &#234;&#134;&#200;&#246;           > 80 EA 86 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002648819EC10, 16 bytes long.
 Data: <@&#233;&#134;&#200;&#246;           > 40 E9 86 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002648819F020, 16 bytes long.
 Data: <&#248;W&#131;&#200;&#246;           > F8 57 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002648819F480, 16 bytes long.
 Data: <&#216;W&#131;&#200;&#246;           > D8 57 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002648819EA30, 16 bytes long.
 Data: <P &#131;&#200;&#246;           > 50 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002648819F430, 16 bytes long.
 Data: <0 &#131;&#200;&#246;           > 30 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002648819EE90, 16 bytes long.
 Data: <&#224; &#131;&#200;&#246;           > E0 02 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002648819E9E0, 16 bytes long.
 Data: <  &#131;&#200;&#246;           > 10 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002648819ED00, 16 bytes long.
 Data: <p &#131;&#200;&#246;           > 70 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002648819F6B0, 16 bytes long.
 Data: < &#192; &#200;&#246;           > 18 C0 81 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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