Task 38681694

Name test_978-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND2983_0
Workunit 31623350
Created 27 Oct 2026, 4:58:45 UTC
Sent 27 Oct 2026, 4:58:47 UTC
Report deadline 1 Nov 2026, 4:58:47 UTC
Received 27 Oct 2026, 10:36:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639498
Run time 2 hours 0 min 24 sec
CPU time 1 hours 41 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,085.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 640.66 MB
Peak swap size 2.20 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:37:56 (5608): wrapper (7.9.26016): starting
02:37:56 (5608): 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
02:37:59 (5608): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:37:59 (5608): 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\4\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\4\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
04:35:59 (5608): C:/Windows/system32/cmd.exe exited; CPU time 6111.718750
04:35:59 (5608): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 78052259 bytes.
Dumping objects ->
{3835279} normal block at 0x000002CE76850F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000002CE76850990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000002CE76850FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x000002CE76851410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000002CE768515D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000002CE768FB900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000002CE74DA2E00, 235 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) : {3835190} normal block at 0x000002CE74D96B90, 8 bytes long.
 Data: <  &#215;t&#206;   > 00 00 D7 74 CE 02 00 00 
{3834573} normal block at 0x000002CE74DA2940, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002CE74D96EB0, 8 bytes long.
 Data: <&#160;  v&#206;   > A0 1D 8F 76 CE 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002CE74DA0160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CE74DA10A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002CE74DA1F60, 16 bytes long.
 Data: < 8&#218;t&#206;           > 98 38 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CE74DA1A10, 16 bytes long.
 Data: <p8&#218;t&#206;           > 70 38 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CE74D9D530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002CE74DA1B50, 16 bytes long.
 Data: <H8&#218;t&#206;           > 48 38 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CE74DA1790, 16 bytes long.
 Data: < 8&#218;t&#206;           > 20 38 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CE74DA1EC0, 16 bytes long.
 Data: <&#248;7&#218;t&#206;           > F8 37 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CE74DA1920, 16 bytes long.
 Data: <&#208;7&#218;t&#206;           > D0 37 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CE74D9CA70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002CE74DA1740, 16 bytes long.
 Data: <8 &#218;t&#206;           > 38 10 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CE74D9D8F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002CE74DA16A0, 16 bytes long.
 Data: <  &#218;t&#206;           > 10 10 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CE74DA1B00, 16 bytes long.
 Data: <&#232; &#218;t&#206;           > E8 0F DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CE74DA1CE0, 16 bytes long.
 Data: <&#192; &#218;t&#206;           > C0 0F DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CE74DA17E0, 16 bytes long.
 Data: <  &#218;t&#206;           > 98 0F DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CE74DA15B0, 16 bytes long.
 Data: <p &#218;t&#206;           > 70 0F DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CE74DA1380, 16 bytes long.
 Data: <H &#218;t&#206;           > 48 0F DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CE74D9D650, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{270} normal block at 0x000002CE74DA1C90, 16 bytes long.
 Data: <  &#218;t&#206;           > 20 0F DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CE74DA0F20, 320 bytes long.
 Data: <  &#218;t&#206;   P&#214;&#217;t&#206;   > 90 1C DA 74 CE 02 00 00 50 D6 D9 74 CE 02 00 00 
{268} normal block at 0x000002CE74DA18D0, 16 bytes long.
 Data: <&#176;7&#218;t&#206;           > B0 37 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CE74DA1880, 16 bytes long.
 Data: < 7&#218;t&#206;           > 88 37 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CE74D9D9B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002CE74DA1510, 16 bytes long.
 Data: <`7&#218;t&#206;           > 60 37 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CE74D9DD70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002CE74DA1970, 16 bytes long.
 Data: <&#168;6&#218;t&#206;           > A8 36 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CE74DA1560, 16 bytes long.
 Data: < 6&#218;t&#206;           > 80 36 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CE74DA20F0, 16 bytes long.
 Data: <X6&#218;t&#206;           > 58 36 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CE74DA1650, 16 bytes long.
 Data: <06&#218;t&#206;           > 30 36 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CE74DA1BA0, 16 bytes long.
 Data: < 6&#218;t&#206;           > 08 36 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CE74DA1E70, 16 bytes long.
 Data: <&#224;5&#218;t&#206;           > E0 35 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CE74DA12E0, 16 bytes long.
 Data: <&#176;&#200;&#217;t&#206;           > B0 C8 D9 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002CE74D9C8B0, 40 bytes long.
 Data: <&#224; &#218;t&#206;    &#185; v&#206;   > E0 12 DA 74 CE 02 00 00 00 B9 8F 76 CE 02 00 00 
{254} normal block at 0x000002CE74DA1600, 16 bytes long.
 Data: <&#192;5&#218;t&#206;           > C0 35 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002CE74DA1E20, 16 bytes long.
 Data: < 5&#218;t&#206;           > 98 35 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002CE74D9DAD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002CE74DA1330, 16 bytes long.
 Data: <p5&#218;t&#206;           > 70 35 DA 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002CE74DA3570, 992 bytes long.
 Data: <0 &#218;t&#206;   &#208;&#218;&#217;t&#206;   > 30 13 DA 74 CE 02 00 00 D0 DA D9 74 CE 02 00 00 
{86} normal block at 0x000002CE74D9D0B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002CE74D96730, 16 bytes long.
 Data: <&#240;&#205;&#217;t&#206;           > F0 CD D9 74 CE 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002CE74D9CDF0, 40 bytes long.
 Data: <0g&#217;t&#206;   &#176;&#208;&#217;t&#206;   > 30 67 D9 74 CE 02 00 00 B0 D0 D9 74 CE 02 00 00 
{63} normal block at 0x000002CE74D967D0, 16 bytes long.
 Data: < &#234;&#237;f&#247;           > 80 EA ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CE74D96910, 16 bytes long.
 Data: <@&#233;&#237;f&#247;           > 40 E9 ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CE74D97220, 16 bytes long.
 Data: <&#248;W&#234;f&#247;           > F8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CE74D96960, 16 bytes long.
 Data: <&#216;W&#234;f&#247;           > D8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CE74D96640, 16 bytes long.
 Data: <P &#234;f&#247;           > 50 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CE74D971D0, 16 bytes long.
 Data: <0 &#234;f&#247;           > 30 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002CE74D96C80, 16 bytes long.
 Data: <&#224; &#234;f&#247;           > E0 02 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002CE74D96D20, 16 bytes long.
 Data: <  &#234;f&#247;           > 10 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002CE74D96E60, 16 bytes long.
 Data: <p &#234;f&#247;           > 70 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002CE74D97400, 16 bytes long.
 Data: < &#192;&#232;f&#247;           > 18 C0 E8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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