Task 38678589

Name test_755-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND9522_1
Workunit 31619857
Created 26 Oct 2026, 17:53:50 UTC
Sent 26 Oct 2026, 17:53:54 UTC
Report deadline 31 Oct 2026, 17:53:54 UTC
Received 26 Oct 2026, 19:45:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464555
Run time 37 min 27 sec
CPU time 36 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,117.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.95 MB
Peak swap size 6.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:08:41 (16104): wrapper (7.9.26016): starting
20:08:41 (16104): 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
20:08:42 (16104): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:08:42 (16104): 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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\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
20:45:09 (16104): C:/Windows/system32/cmd.exe exited; CPU time 2200.359375
20:45:09 (16104): 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: 26511273 bytes.
Dumping objects ->
{3835238} normal block at 0x000002AF7A7B12C0, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835227} normal block at 0x000002AF7A7B16B0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835216} normal block at 0x000002AF7A7B0D80, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835205} normal block at 0x000002AF7A7B0DF0, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835194} normal block at 0x000002AF7A7B1330, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835163} normal block at 0x000002AF7A85BE10, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835152} normal block at 0x000002AF78DEC4D0, 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) : {3835149} normal block at 0x000002AF78D07590, 8 bytes long.
 Data: <  &#206;x&#175;   > 00 00 CE 78 AF 02 00 00 
{3834546} normal block at 0x000002AF78DEBCF0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002AF78D07540, 8 bytes long.
 Data: <  ~z&#175;   > 20 0D 7E 7A AF 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002AF78D12040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AF78CF61F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002AF78D138F0, 16 bytes long.
 Data: <&#184;C&#209;x&#175;           > B8 43 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AF78D138A0, 16 bytes long.
 Data: < C&#209;x&#175;           > 90 43 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AF78D0C2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002AF78D13850, 16 bytes long.
 Data: <hC&#209;x&#175;           > 68 43 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AF78D13D50, 16 bytes long.
 Data: <@C&#209;x&#175;           > 40 43 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AF78D137B0, 16 bytes long.
 Data: < C&#209;x&#175;           > 18 43 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AF78D13760, 16 bytes long.
 Data: <&#240;B&#209;x&#175;           > F0 42 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AF78D0DFE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002AF78D13710, 16 bytes long.
 Data: < a&#207;x&#175;           > 88 61 CF 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AF78D0BD30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002AF78D13800, 16 bytes long.
 Data: <`a&#207;x&#175;           > 60 61 CF 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AF78D13B70, 16 bytes long.
 Data: <8a&#207;x&#175;           > 38 61 CF 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AF78D13490, 16 bytes long.
 Data: < a&#207;x&#175;           > 10 61 CF 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AF78D13440, 16 bytes long.
 Data: <&#232;`&#207;x&#175;           > E8 60 CF 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AF78D13170, 16 bytes long.
 Data: <&#192;`&#207;x&#175;           > C0 60 CF 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AF78D13DA0, 16 bytes long.
 Data: < `&#207;x&#175;           > 98 60 CF 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AF78D0BFD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002AF78D13D00, 16 bytes long.
 Data: <p`&#207;x&#175;           > 70 60 CF 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AF78CF6070, 320 bytes long.
 Data: < =&#209;x&#175;   &#208;&#191;&#208;x&#175;   > 00 3D D1 78 AF 02 00 00 D0 BF D0 78 AF 02 00 00 
{270} normal block at 0x000002AF78D13A30, 16 bytes long.
 Data: <&#208;B&#209;x&#175;           > D0 42 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AF78D13120, 16 bytes long.
 Data: <&#168;B&#209;x&#175;           > A8 42 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AF78D0C5D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002AF78D13670, 16 bytes long.
 Data: < B&#209;x&#175;           > 80 42 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AF78D0BCD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002AF78D13620, 16 bytes long.
 Data: <&#200;A&#209;x&#175;           > C8 41 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AF78D13E90, 16 bytes long.
 Data: <&#160;A&#209;x&#175;           > A0 41 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AF78D13580, 16 bytes long.
 Data: <xA&#209;x&#175;           > 78 41 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AF78D13CB0, 16 bytes long.
 Data: <PA&#209;x&#175;           > 50 41 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AF78D13C60, 16 bytes long.
 Data: <(A&#209;x&#175;           > 28 41 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AF78D133F0, 16 bytes long.
 Data: < A&#209;x&#175;           > 00 41 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AF78D130D0, 16 bytes long.
 Data: <&#208;&#220;&#208;x&#175;           > D0 DC D0 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AF78D0DCD0, 40 bytes long.
 Data: <&#208;0&#209;x&#175;    &#190;&#133;z&#175;   > D0 30 D1 78 AF 02 00 00 10 BE 85 7A AF 02 00 00 
{256} normal block at 0x000002AF78D13530, 16 bytes long.
 Data: <&#224;@&#209;x&#175;           > E0 40 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002AF78D13350, 16 bytes long.
 Data: <&#184;@&#209;x&#175;           > B8 40 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002AF78D0C4B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002AF78D133A0, 16 bytes long.
 Data: < @&#209;x&#175;           > 90 40 D1 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002AF78D14090, 992 bytes long.
 Data: <&#160;3&#209;x&#175;   &#176;&#196;&#208;x&#175;   > A0 33 D1 78 AF 02 00 00 B0 C4 D0 78 AF 02 00 00 
{88} normal block at 0x000002AF78D0BA90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002AF78D06E10, 16 bytes long.
 Data: < &#222;&#208;x&#175;           > 20 DE D0 78 AF 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002AF78D0DE20, 40 bytes long.
 Data: < n&#208;x&#175;    &#186;&#208;x&#175;   > 10 6E D0 78 AF 02 00 00 90 BA D0 78 AF 02 00 00 
{65} normal block at 0x000002AF78D06C30, 16 bytes long.
 Data: < &#234;&#227;i&#247;           > 80 EA E3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AF78D07450, 16 bytes long.
 Data: <@&#233;&#227;i&#247;           > 40 E9 E3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AF78D074A0, 16 bytes long.
 Data: <&#248;W&#224;i&#247;           > F8 57 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AF78D06FF0, 16 bytes long.
 Data: <&#216;W&#224;i&#247;           > D8 57 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AF78D074F0, 16 bytes long.
 Data: <P &#224;i&#247;           > 50 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AF78D06F00, 16 bytes long.
 Data: <0 &#224;i&#247;           > 30 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002AF78D07180, 16 bytes long.
 Data: <&#224; &#224;i&#247;           > E0 02 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002AF78D06FA0, 16 bytes long.
 Data: <  &#224;i&#247;           > 10 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002AF78D06D70, 16 bytes long.
 Data: <p &#224;i&#247;           > 70 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002AF78D06BE0, 16 bytes long.
 Data: < &#192;&#222;i&#247;           > 18 C0 DE 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra