Task 38699487

Name test_772-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND3966_0
Workunit 31639885
Created 4 Nov 2026, 11:25:47 UTC
Sent 4 Nov 2026, 11:25:56 UTC
Report deadline 9 Nov 2026, 11:25:56 UTC
Received 4 Nov 2026, 14:37:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655048
Run time 1 hours 14 min 18 sec
CPU time 1 hours 9 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.02 MB
Peak swap size 2.30 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:24:26 (10076): wrapper (7.9.26016): starting
14:24:26 (10076): 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
14:24:28 (10076): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:24:28 (10076): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:37:00 (10076): C:/Windows/system32/cmd.exe exited; CPU time 4149.421875
15:37:00 (10076): 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: 49595951 bytes.
Dumping objects ->
{3835183} normal block at 0x000001F21A966400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001F21A966390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000001F21A966080, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835150} normal block at 0x000001F21A966F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001F21A966DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835108} normal block at 0x000001F21C4552C0, 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) : {3835095} normal block at 0x000001F21A936780, 8 bytes long.
 Data: <  &#137; &#242;   > 00 00 89 1A F2 01 00 00 
{3833951} normal block at 0x000001F21A937220, 8 bytes long.
 Data: <&#240;$K &#242;   > F0 24 4B 1C F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F21A941C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F21A92DAC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001F21A942A70, 16 bytes long.
 Data: <&#184;>&#148; &#242;           > B8 3E 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F21A943790, 16 bytes long.
 Data: < >&#148; &#242;           > 90 3E 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F21A93D130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001F21A943150, 16 bytes long.
 Data: <h>&#148; &#242;           > 68 3E 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F21A942C00, 16 bytes long.
 Data: <@>&#148; &#242;           > 40 3E 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F21A942DE0, 16 bytes long.
 Data: < >&#148; &#242;           > 18 3E 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F21A942A20, 16 bytes long.
 Data: <&#240;=&#148; &#242;           > F0 3D 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F21A93B550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001F21A942D90, 16 bytes long.
 Data: <&#232;\&#146; &#242;           > E8 5C 92 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F21A93D2B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001F21A943740, 16 bytes long.
 Data: <&#192;\&#146; &#242;           > C0 5C 92 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F21A9435B0, 16 bytes long.
 Data: < \&#146; &#242;           > 98 5C 92 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F21A9434C0, 16 bytes long.
 Data: <p\&#146; &#242;           > 70 5C 92 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F21A943470, 16 bytes long.
 Data: <H\&#146; &#242;           > 48 5C 92 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F21A942F70, 16 bytes long.
 Data: < \&#146; &#242;           > 20 5C 92 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F21A943240, 16 bytes long.
 Data: <&#248;[&#146; &#242;           > F8 5B 92 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F21A93CB30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001F21A943330, 16 bytes long.
 Data: <&#208;[&#146; &#242;           > D0 5B 92 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F21A925BD0, 320 bytes long.
 Data: <03&#148; &#242;   0&#203;&#147; &#242;   > 30 33 94 1A F2 01 00 00 30 CB 93 1A F2 01 00 00 
{271} normal block at 0x000001F21A9430B0, 16 bytes long.
 Data: <&#208;=&#148; &#242;           > D0 3D 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F21A943830, 16 bytes long.
 Data: <&#168;=&#148; &#242;           > A8 3D 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F21A93C7D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001F21A9431A0, 16 bytes long.
 Data: < =&#148; &#242;           > 80 3D 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F21A93D1F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001F21A9436F0, 16 bytes long.
 Data: <&#200;<&#148; &#242;           > C8 3C 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F21A9433D0, 16 bytes long.
 Data: <&#160;<&#148; &#242;           > A0 3C 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F21A9431F0, 16 bytes long.
 Data: <x<&#148; &#242;           > 78 3C 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F21A943380, 16 bytes long.
 Data: <P<&#148; &#242;           > 50 3C 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F21A943920, 16 bytes long.
 Data: <(<&#148; &#242;           > 28 3C 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F21A942F20, 16 bytes long.
 Data: < <&#148; &#242;           > 00 3C 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F21A942D40, 16 bytes long.
 Data: <`&#184;&#147; &#242;           > 60 B8 93 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F21A93B860, 40 bytes long.
 Data: <@-&#148; &#242;   &#192;RE &#242;   > 40 2D 94 1A F2 01 00 00 C0 52 45 1C F2 01 00 00 
{257} normal block at 0x000001F21A943420, 16 bytes long.
 Data: <&#224;;&#148; &#242;           > E0 3B 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F21A9432E0, 16 bytes long.
 Data: <&#184;;&#148; &#242;           > B8 3B 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F21A93CE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001F21A943970, 16 bytes long.
 Data: < ;&#148; &#242;           > 90 3B 94 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F21A943B90, 992 bytes long.
 Data: <p9&#148; &#242;    &#206;&#147; &#242;   > 70 39 94 1A F2 01 00 00 90 CE 93 1A F2 01 00 00 
{89} normal block at 0x000001F21A93CC50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001F21A9370E0, 16 bytes long.
 Data: <`&#177;&#147; &#242;           > 60 B1 93 1A F2 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F21A93B160, 40 bytes long.
 Data: <&#224;p&#147; &#242;   P&#204;&#147; &#242;   > E0 70 93 1A F2 01 00 00 50 CC 93 1A F2 01 00 00 
{66} normal block at 0x000001F21A937040, 16 bytes long.
 Data: < &#234;&#156;]&#247;           > 80 EA 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F21A936F00, 16 bytes long.
 Data: <@&#233;&#156;]&#247;           > 40 E9 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F21A936960, 16 bytes long.
 Data: <&#248;W ]&#247;           > F8 57 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F21A9371D0, 16 bytes long.
 Data: <&#216;W ]&#247;           > D8 57 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F21A936E60, 16 bytes long.
 Data: <P  ]&#247;           > 50 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F21A936D70, 16 bytes long.
 Data: <0  ]&#247;           > 30 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F21A936BE0, 16 bytes long.
 Data: <&#224;  ]&#247;           > E0 02 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F21A936C30, 16 bytes long.
 Data: <   ]&#247;           > 10 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F21A936FF0, 16 bytes long.
 Data: <p  ]&#247;           > 70 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F21A936910, 16 bytes long.
 Data: < &#192;&#151;]&#247;           > 18 C0 97 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra