Task 38686650

Name test_724-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND8511_0
Workunit 31628074
Created 28 Oct 2026, 3:42:28 UTC
Sent 28 Oct 2026, 3:42:31 UTC
Report deadline 2 Nov 2026, 3:42:31 UTC
Received 28 Oct 2026, 4:07:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 23 min 5 sec
CPU time 20 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,323.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.01 MB
Peak swap size 5.45 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:43:56 (29708): wrapper (7.9.26016): starting
23:43:56 (29708): 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
23:43:57 (29708): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:43:57 (29708): 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\12\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\12\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
00:06:55 (29708): C:/Windows/system32/cmd.exe exited; CPU time 1237.296875
00:06:55 (29708): 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: 30944195 bytes.
Dumping objects ->
{3835576} normal block at 0x000001DE952CE430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001DE952CE5F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001DE936A5770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001DE936A5690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001DE936A52A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001DE9531B9B0, 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) : {3835488} normal block at 0x000001DE9369DB80, 8 bytes long.
 Data: <  &#155;&#147;&#222;   > 00 00 9B 93 DE 01 00 00 
{3833961} normal block at 0x000001DE9369DB30, 8 bytes long.
 Data: <&#176;C7&#149;&#222;   > B0 43 37 95 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DE936A1C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DE93696820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001DE936A6C30, 16 bytes long.
 Data: <&#184;pj&#147;&#222;           > B8 70 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DE936A6460, 16 bytes long.
 Data: < pj&#147;&#222;           > 90 70 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DE9369FFD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001DE936A6410, 16 bytes long.
 Data: <hpj&#147;&#222;           > 68 70 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE936A5F10, 16 bytes long.
 Data: <@pj&#147;&#222;           > 40 70 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE936A6050, 16 bytes long.
 Data: < pj&#147;&#222;           > 18 70 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE936A6B40, 16 bytes long.
 Data: <&#240;oj&#147;&#222;           > F0 6F 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE936A57E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001DE936A6AA0, 16 bytes long.
 Data: <&#168;&#247;h&#147;&#222;           > A8 F7 68 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE936A03F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001DE936A65F0, 16 bytes long.
 Data: < &#247;h&#147;&#222;           > 80 F7 68 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE936A6D20, 16 bytes long.
 Data: <X&#247;h&#147;&#222;           > 58 F7 68 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DE936A6A50, 16 bytes long.
 Data: <0&#247;h&#147;&#222;           > 30 F7 68 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE936A5EC0, 16 bytes long.
 Data: < &#247;h&#147;&#222;           > 08 F7 68 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE936A6280, 16 bytes long.
 Data: <&#224;&#246;h&#147;&#222;           > E0 F6 68 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE936A5F60, 16 bytes long.
 Data: <&#184;&#246;h&#147;&#222;           > B8 F6 68 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE9369FA90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001DE936A5E70, 16 bytes long.
 Data: < &#246;h&#147;&#222;           > 90 F6 68 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE9368F690, 320 bytes long.
 Data: <p^j&#147;&#222;    &#250;i&#147;&#222;   > 70 5E 6A 93 DE 01 00 00 90 FA 69 93 DE 01 00 00 
{276} normal block at 0x000001DE936A6870, 16 bytes long.
 Data: <&#208;oj&#147;&#222;           > D0 6F 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE936A69B0, 16 bytes long.
 Data: <&#168;oj&#147;&#222;           > A8 6F 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE9369F850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001DE936A6230, 16 bytes long.
 Data: < oj&#147;&#222;           > 80 6F 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE9369F790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001DE936A6960, 16 bytes long.
 Data: <&#200;nj&#147;&#222;           > C8 6E 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE936A6BE0, 16 bytes long.
 Data: <&#160;nj&#147;&#222;           > A0 6E 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE936A68C0, 16 bytes long.
 Data: <xnj&#147;&#222;           > 78 6E 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DE936A61E0, 16 bytes long.
 Data: <Pnj&#147;&#222;           > 50 6E 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE936A5E20, 16 bytes long.
 Data: <(nj&#147;&#222;           > 28 6E 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE936A6190, 16 bytes long.
 Data: < nj&#147;&#222;           > 00 6E 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE936A6C80, 16 bytes long.
 Data: <&#208;Tj&#147;&#222;           > D0 54 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DE936A54D0, 40 bytes long.
 Data: < lj&#147;&#222;   &#176;&#185;1&#149;&#222;   > 80 6C 6A 93 DE 01 00 00 B0 B9 31 95 DE 01 00 00 
{262} normal block at 0x000001DE936A60F0, 16 bytes long.
 Data: <&#224;mj&#147;&#222;           > E0 6D 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE936A6CD0, 16 bytes long.
 Data: <&#184;mj&#147;&#222;           > B8 6D 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DE936A0390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001DE936A6A00, 16 bytes long.
 Data: < mj&#147;&#222;           > 90 6D 6A 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE936A6D90, 992 bytes long.
 Data: < jj&#147;&#222;     j&#147;&#222;   > 00 6A 6A 93 DE 01 00 00 90 03 6A 93 DE 01 00 00 
{94} normal block at 0x000001DE936A01B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001DE9369E170, 16 bytes long.
 Data: < &#243;h&#147;&#222;           > 90 F3 68 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DE9368F390, 40 bytes long.
 Data: <p&#225;i&#147;&#222;   &#176; j&#147;&#222;   > 70 E1 69 93 DE 01 00 00 B0 01 6A 93 DE 01 00 00 
{71} normal block at 0x000001DE9369DF40, 16 bytes long.
 Data: < &#234;aj&#246;           > 80 EA 61 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DE9369E4E0, 16 bytes long.
 Data: <@&#233;aj&#246;           > 40 E9 61 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DE9369DC70, 16 bytes long.
 Data: <&#248;W^j&#246;           > F8 57 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DE9369E490, 16 bytes long.
 Data: <&#216;W^j&#246;           > D8 57 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE9369E440, 16 bytes long.
 Data: <P ^j&#246;           > 50 04 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE9369E530, 16 bytes long.
 Data: <0 ^j&#246;           > 30 04 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE9369E3A0, 16 bytes long.
 Data: <&#224; ^j&#246;           > E0 02 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE9369DE50, 16 bytes long.
 Data: <  ^j&#246;           > 10 04 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE9369E670, 16 bytes long.
 Data: <p ^j&#246;           > 70 04 5E 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE9369D950, 16 bytes long.
 Data: < &#192;\j&#246;           > 18 C0 5C 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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