Task 38675579

Name test_882-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND9604_0
Workunit 31617543
Created 26 Oct 2026, 8:41:43 UTC
Sent 26 Oct 2026, 8:41:46 UTC
Report deadline 31 Oct 2026, 8:41:46 UTC
Received 26 Oct 2026, 11:18:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654842
Run time 40 min 50 sec
CPU time 39 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.80 MB
Peak swap size 11.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:36:08 (18728): wrapper (7.9.26016): starting
12:36:08 (18728): 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
12:36:10 (18728): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:36:10 (18728): 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:\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 'E:\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:16:17 (18728): C:/Windows/system32/cmd.exe exited; CPU time 2377.828125
13:16:17 (18728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 35853231 bytes.
Dumping objects ->
{3835234} normal block at 0x0000016DDC9776D0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000016DDC977660, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000016DDC9770B0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x0000016DDC9779E0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x0000016DDC977D60, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x0000016DDC8DC980, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x0000016DDAC4C480, 160 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) : {3835145} normal block at 0x0000016DDAB668F0, 8 bytes long.
 Data: <  &#176;&#218;m   > 00 00 B0 DA 6D 01 00 00 
{3834544} normal block at 0x0000016DDAC4C1E0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000016DDAB66F80, 8 bytes long.
 Data: <&#160;d&#159;&#220;m   > A0 64 9F DC 6D 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000016DDAB71370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016DDAB6C6D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000016DDAB729F0, 16 bytes long.
 Data: <xH&#183;&#218;m           > 78 48 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016DDAB72F90, 16 bytes long.
 Data: <PH&#183;&#218;m           > 50 48 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016DDAB6D660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000016DDAB729A0, 16 bytes long.
 Data: <(H&#183;&#218;m           > 28 48 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016DDAB72950, 16 bytes long.
 Data: < H&#183;&#218;m           > 00 48 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016DDAB727C0, 16 bytes long.
 Data: <&#216;G&#183;&#218;m           > D8 47 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016DDAB72F40, 16 bytes long.
 Data: <&#176;G&#183;&#218;m           > B0 47 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016DDAB6B380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000016DDAB72770, 16 bytes long.
 Data: <h&#198;&#182;&#218;m           > 68 C6 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016DDAB6C8E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000016DDAB726D0, 16 bytes long.
 Data: <@&#198;&#182;&#218;m           > 40 C6 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016DDAB72630, 16 bytes long.
 Data: < &#198;&#182;&#218;m           > 18 C6 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016DDAB725E0, 16 bytes long.
 Data: <&#240;&#197;&#182;&#218;m           > F0 C5 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016DDAB724F0, 16 bytes long.
 Data: <&#200;&#197;&#182;&#218;m           > C8 C5 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016DDAB724A0, 16 bytes long.
 Data: <&#160;&#197;&#182;&#218;m           > A0 C5 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016DDAB72400, 16 bytes long.
 Data: <x&#197;&#182;&#218;m           > 78 C5 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016DDAB6CBE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000016DDAB723B0, 16 bytes long.
 Data: <P&#197;&#182;&#218;m           > 50 C5 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016DDAB6C550, 320 bytes long.
 Data: <&#176;#&#183;&#218;m   &#224;&#203;&#182;&#218;m   > B0 23 B7 DA 6D 01 00 00 E0 CB B6 DA 6D 01 00 00 
{269} normal block at 0x0000016DDAB72900, 16 bytes long.
 Data: < G&#183;&#218;m           > 90 47 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016DDAB72590, 16 bytes long.
 Data: <hG&#183;&#218;m           > 68 47 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016DDAB6CD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000016DDAB72D10, 16 bytes long.
 Data: <@G&#183;&#218;m           > 40 47 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016DDAB6CE20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000016DDAB728B0, 16 bytes long.
 Data: < F&#183;&#218;m           > 88 46 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016DDAB72540, 16 bytes long.
 Data: <`F&#183;&#218;m           > 60 46 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016DDAB72AE0, 16 bytes long.
 Data: <8F&#183;&#218;m           > 38 46 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016DDAB72180, 16 bytes long.
 Data: < F&#183;&#218;m           > 10 46 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016DDAB72360, 16 bytes long.
 Data: <&#232;E&#183;&#218;m           > E8 45 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016DDAB73030, 16 bytes long.
 Data: <&#192;E&#183;&#218;m           > C0 45 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016DDAB72270, 16 bytes long.
 Data: < &#183;&#182;&#218;m           > 00 B7 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016DDAB6B700, 40 bytes long.
 Data: <p"&#183;&#218;m    &#201; &#220;m   > 70 22 B7 DA 6D 01 00 00 80 C9 8D DC 6D 01 00 00 
{255} normal block at 0x0000016DDAB730D0, 16 bytes long.
 Data: <&#160;E&#183;&#218;m           > A0 45 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016DDAB72E00, 16 bytes long.
 Data: <xE&#183;&#218;m           > 78 45 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000016DDAB6CDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000016DDAB73080, 16 bytes long.
 Data: <PE&#183;&#218;m           > 50 45 B7 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000016DDAB74550, 992 bytes long.
 Data: < 0&#183;&#218;m   &#192;&#205;&#182;&#218;m   > 80 30 B7 DA 6D 01 00 00 C0 CD B6 DA 6D 01 00 00 
{87} normal block at 0x0000016DDAB6D540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000016DDAB667B0, 16 bytes long.
 Data: <p&#183;&#182;&#218;m           > 70 B7 B6 DA 6D 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000016DDAB6B770, 40 bytes long.
 Data: <&#176;g&#182;&#218;m   @&#213;&#182;&#218;m   > B0 67 B6 DA 6D 01 00 00 40 D5 B6 DA 6D 01 00 00 
{64} normal block at 0x0000016DDAB672A0, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016DDAB668A0, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016DDAB670C0, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016DDAB67250, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016DDAB66620, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016DDAB66D00, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016DDAB66850, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016DDAB67340, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016DDAB66800, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000016DDAB67200, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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