Task 38680310

Name test_161-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND4030_0
Workunit 31622036
Created 26 Oct 2026, 23:31:57 UTC
Sent 26 Oct 2026, 23:32:02 UTC
Report deadline 31 Oct 2026, 23:32:02 UTC
Received 26 Oct 2026, 23:58:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627872
Run time 26 min 2 sec
CPU time 23 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 45,115.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.59 MB
Peak swap size 6.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:32:58 (5972): wrapper (7.9.26016): starting
00:32:58 (5972): 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
00:32:59 (5972): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:32:59 (5972): 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: Exiting with failure status due to previous errors
00:58:11 (5972): C:/Windows/system32/cmd.exe exited; CPU time 1437.562500
00:58:11 (5972): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 33535609 bytes.
Dumping objects ->
{3835263} normal block at 0x000001BE7784ADD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x000001BE7784B540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001BE7784AD60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835230} normal block at 0x000001BE75A52DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001BE75A52C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835188} normal block at 0x000001BE777EBA80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001BE75A792D0, 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) : {3835174} normal block at 0x000001BE75A4DE40, 8 bytes long.
 Data: <  &#245;u&#190;   > 00 00 F5 75 BE 01 00 00 
{3834566} normal block at 0x000001BE75A79000, 180 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 0x000001BE75A4E750, 8 bytes long.
 Data: <0&#159;&#132;w&#190;   > 30 9F 84 77 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BE75A46970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BE75A470A0, 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 0x000001BE75A53940, 16 bytes long.
 Data: < J&#165;u&#190;           > 88 4A A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BE75A537B0, 16 bytes long.
 Data: <`J&#165;u&#190;           > 60 4A A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BE75A4EF70, 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 0x000001BE75A538F0, 16 bytes long.
 Data: <8J&#165;u&#190;           > 38 4A A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BE75A53760, 16 bytes long.
 Data: < J&#165;u&#190;           > 10 4A A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BE75A53670, 16 bytes long.
 Data: <&#232;I&#165;u&#190;           > E8 49 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BE75A54110, 16 bytes long.
 Data: <&#192;I&#165;u&#190;           > C0 49 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BE75A52FF0, 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 0x000001BE75A53530, 16 bytes long.
 Data: < &#164;&#164;u&#190;           > 18 A4 A4 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BE75A4F510, 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 0x000001BE75A53490, 16 bytes long.
 Data: <&#240;&#163;&#164;u&#190;           > F0 A3 A4 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BE75A53440, 16 bytes long.
 Data: <&#200;&#163;&#164;u&#190;           > C8 A3 A4 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE75A53990, 16 bytes long.
 Data: <&#160;&#163;&#164;u&#190;           > A0 A3 A4 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BE75A542A0, 16 bytes long.
 Data: <x&#163;&#164;u&#190;           > 78 A3 A4 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BE75A538A0, 16 bytes long.
 Data: <P&#163;&#164;u&#190;           > 50 A3 A4 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BE75A53620, 16 bytes long.
 Data: <(&#163;&#164;u&#190;           > 28 A3 A4 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BE75A4F2D0, 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 0x000001BE75A54070, 16 bytes long.
 Data: < &#163;&#164;u&#190;           > 00 A3 A4 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BE75A4A300, 320 bytes long.
 Data: <p@&#165;u&#190;   &#208;&#242;&#164;u&#190;   > 70 40 A5 75 BE 01 00 00 D0 F2 A4 75 BE 01 00 00 
{277} normal block at 0x000001BE75A54200, 16 bytes long.
 Data: <&#160;I&#165;u&#190;           > A0 49 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BE75A54160, 16 bytes long.
 Data: <xI&#165;u&#190;           > 78 49 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BE75A4F690, 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 0x000001BE75A535D0, 16 bytes long.
 Data: <PI&#165;u&#190;           > 50 49 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BE75A4FAB0, 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 0x000001BE75A53C10, 16 bytes long.
 Data: < H&#165;u&#190;           > 98 48 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BE75A534E0, 16 bytes long.
 Data: <pH&#165;u&#190;           > 70 48 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BE75A53580, 16 bytes long.
 Data: <HH&#165;u&#190;           > 48 48 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BE75A54250, 16 bytes long.
 Data: < H&#165;u&#190;           > 20 48 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BE75A53850, 16 bytes long.
 Data: <&#248;G&#165;u&#190;           > F8 47 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BE75A53710, 16 bytes long.
 Data: <&#208;G&#165;u&#190;           > D0 47 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BE75A533F0, 16 bytes long.
 Data: < +&#165;u&#190;           > 90 2B A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BE75A52B90, 40 bytes long.
 Data: <&#240;3&#165;u&#190;    &#186;~w&#190;   > F0 33 A5 75 BE 01 00 00 80 BA 7E 77 BE 01 00 00 
{263} normal block at 0x000001BE75A541B0, 16 bytes long.
 Data: <&#176;G&#165;u&#190;           > B0 47 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BE75A542F0, 16 bytes long.
 Data: < G&#165;u&#190;           > 88 47 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BE75A4F630, 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 0x000001BE75A536C0, 16 bytes long.
 Data: <`G&#165;u&#190;           > 60 47 A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BE75A54760, 992 bytes long.
 Data: <&#192;6&#165;u&#190;   0&#246;&#164;u&#190;   > C0 36 A5 75 BE 01 00 00 30 F6 A4 75 BE 01 00 00 
{95} normal block at 0x000001BE75A4F150, 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 0x000001BE75A4E340, 16 bytes long.
 Data: < /&#165;u&#190;           > 80 2F A5 75 BE 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001BE75A52F80, 40 bytes long.
 Data: <@&#227;&#164;u&#190;   P&#241;&#164;u&#190;   > 40 E3 A4 75 BE 01 00 00 50 F1 A4 75 BE 01 00 00 
{72} normal block at 0x000001BE75A4E6B0, 16 bytes long.
 Data: < &#234;&#200;&#210;&#247;           > 80 EA C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BE75A4E7A0, 16 bytes long.
 Data: <@&#233;&#200;&#210;&#247;           > 40 E9 C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BE75A4E7F0, 16 bytes long.
 Data: <&#248;W&#197;&#210;&#247;           > F8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BE75A4DDA0, 16 bytes long.
 Data: <&#216;W&#197;&#210;&#247;           > D8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BE75A4E2F0, 16 bytes long.
 Data: <P &#197;&#210;&#247;           > 50 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BE75A4E570, 16 bytes long.
 Data: <0 &#197;&#210;&#247;           > 30 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BE75A4DF80, 16 bytes long.
 Data: <&#224; &#197;&#210;&#247;           > E0 02 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BE75A4E8E0, 16 bytes long.
 Data: <  &#197;&#210;&#247;           > 10 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BE75A4E2A0, 16 bytes long.
 Data: <p &#197;&#210;&#247;           > 70 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BE75A4E9D0, 16 bytes long.
 Data: < &#192;&#195;&#210;&#247;           > 18 C0 C3 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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