Task 38667132

Name test_768-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8381_0
Workunit 31609806
Created 25 Oct 2026, 6:30:36 UTC
Sent 25 Oct 2026, 6:30:40 UTC
Report deadline 30 Oct 2026, 6:30:40 UTC
Received 25 Oct 2026, 11:15:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583658
Run time 54 min 42 sec
CPU time 52 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,419.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.23 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:22:10 (57376): wrapper (7.9.26016): starting
06:22:10 (57376): 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
06:22:12 (57376): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:22:12 (57376): 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\1\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\1\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
07:15:13 (57376): C:/Windows/system32/cmd.exe exited; CPU time 3162.109375
07:15:13 (57376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 71889231 bytes.
Dumping objects ->
{3835315} normal block at 0x0000024503ED0BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000024503ED1250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000024503ED1020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x0000024503ED0C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000024503ED0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x0000024503F7C3B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000024503FDCFC0, 102 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) : {3835226} normal block at 0x0000024502426D90, 8 bytes long.
 Data: <  @ E   > 00 00 40 02 45 02 00 00 
{3834574} normal block at 0x0000024503FDD5F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000245024269D0, 8 bytes long.
 Data: <p&#199;&#237; E   > 70 C7 ED 03 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024502431190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000245024320D0, 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 0x00000245024322C0, 16 bytes long.
 Data: <&#184;8C E           > B8 38 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024502432DB0, 16 bytes long.
 Data: < 8C E           > 90 38 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002450242D100, 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 0x0000024502432D60, 16 bytes long.
 Data: <h8C E           > 68 38 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024502432CC0, 16 bytes long.
 Data: <@8C E           > 40 38 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024502432C70, 16 bytes long.
 Data: < 8C E           > 18 38 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024502432B80, 16 bytes long.
 Data: <&#240;7C E           > F0 37 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002450242B7F0, 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 0x0000024502432AE0, 16 bytes long.
 Data: <h C E           > 68 20 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002450242CDA0, 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 0x0000024502432A90, 16 bytes long.
 Data: <@ C E           > 40 20 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024502432C20, 16 bytes long.
 Data: <  C E           > 18 20 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000245024329F0, 16 bytes long.
 Data: <&#240; C E           > F0 1F 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024502432720, 16 bytes long.
 Data: <&#200; C E           > C8 1F 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024502432950, 16 bytes long.
 Data: <&#160; C E           > A0 1F 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024502432540, 16 bytes long.
 Data: <x C E           > 78 1F 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002450242CF80, 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 0x00000245024324F0, 16 bytes long.
 Data: <P C E           > 50 1F 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024502431F50, 320 bytes long.
 Data: <&#240;$C E    &#207;B E   > F0 24 43 02 45 02 00 00 80 CF 42 02 45 02 00 00 
{271} normal block at 0x0000024502433080, 16 bytes long.
 Data: <&#208;7C E           > D0 37 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024502432270, 16 bytes long.
 Data: <&#168;7C E           > A8 37 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002450242D160, 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 0x0000024502432810, 16 bytes long.
 Data: < 7C E           > 80 37 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002450242D4C0, 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 0x0000024502432A40, 16 bytes long.
 Data: <&#200;6C E           > C8 36 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000245024327C0, 16 bytes long.
 Data: <&#160;6C E           > A0 36 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024502432400, 16 bytes long.
 Data: <x6C E           > 78 36 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024502432770, 16 bytes long.
 Data: <P6C E           > 50 36 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024502432BD0, 16 bytes long.
 Data: <(6C E           > 28 36 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000245024329A0, 16 bytes long.
 Data: < 6C E           > 00 36 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000245024330D0, 16 bytes long.
 Data: <&#160;&#182;B E           > A0 B6 42 02 45 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002450242B6A0, 40 bytes long.
 Data: <&#208;0C E   &#176;&#195;&#247; E   > D0 30 43 02 45 02 00 00 B0 C3 F7 03 45 02 00 00 
{257} normal block at 0x0000024502432EF0, 16 bytes long.
 Data: <&#224;5C E           > E0 35 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024502432630, 16 bytes long.
 Data: <&#184;5C E           > B8 35 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002450242D640, 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 0x0000024502432360, 16 bytes long.
 Data: < 5C E           > 90 35 43 02 45 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024502433590, 992 bytes long.
 Data: <`#C E   @&#214;B E   > 60 23 43 02 45 02 00 00 40 D6 42 02 45 02 00 00 
{89} normal block at 0x000002450242D0A0, 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 0x0000024502426A20, 16 bytes long.
 Data: < &#179;B E           > 90 B3 42 02 45 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002450242B390, 40 bytes long.
 Data: < jB E   &#160;&#208;B E   > 20 6A 42 02 45 02 00 00 A0 D0 42 02 45 02 00 00 
{66} normal block at 0x00000245024266B0, 16 bytes long.
 Data: < &#234;5`&#246;           > 80 EA 35 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024502426B60, 16 bytes long.
 Data: <@&#233;5`&#246;           > 40 E9 35 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000245024272E0, 16 bytes long.
 Data: <&#248;W2`&#246;           > F8 57 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024502427100, 16 bytes long.
 Data: <&#216;W2`&#246;           > D8 57 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024502426660, 16 bytes long.
 Data: <P 2`&#246;           > 50 04 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024502426610, 16 bytes long.
 Data: <0 2`&#246;           > 30 04 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024502426890, 16 bytes long.
 Data: <&#224; 2`&#246;           > E0 02 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024502426840, 16 bytes long.
 Data: <  2`&#246;           > 10 04 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024502427330, 16 bytes long.
 Data: <p 2`&#246;           > 70 04 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024502426F70, 16 bytes long.
 Data: < &#192;0`&#246;           > 18 C0 30 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra