Task 38676584

Name test_478-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND5382_0
Workunit 31618487
Created 26 Oct 2026, 11:45:08 UTC
Sent 26 Oct 2026, 11:45:09 UTC
Report deadline 31 Oct 2026, 11:45:09 UTC
Received 26 Oct 2026, 12:05:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646261
Run time 19 min 21 sec
CPU time 18 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 39,048.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.72 MB
Peak swap size 13.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:46:05 (33432): wrapper (7.9.26016): starting
12:46:05 (33432): 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
12:46:06 (33432): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:46:06 (33432): 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
13:05:02 (33432): C:/Windows/system32/cmd.exe exited; CPU time 1125.140625
13:05:02 (33432): 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: 24065301 bytes.
Dumping objects ->
{3835519} normal block at 0x000001765A9FB0C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001765A9FACD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000001765A9FB590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x000001765A9FAA30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001765A9FAAA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x000001765A94E830, 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) : {3835431} normal block at 0x0000017658C1F250, 8 bytes long.
 Data: <   Yv   > 00 00 02 59 76 01 00 00 
{3833967} normal block at 0x0000017658C1E490, 8 bytes long.
 Data: <&#208;&#191;&#159;Zv   > D0 BF 9F 5A 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017658C22A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017658C0FD90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000017658C26FD0, 16 bytes long.
 Data: < {&#194;Xv           > 88 7B C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017658C271B0, 16 bytes long.
 Data: <`{&#194;Xv           > 60 7B C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017658C20830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000017658C27020, 16 bytes long.
 Data: <8{&#194;Xv           > 38 7B C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017658C272F0, 16 bytes long.
 Data: < {&#194;Xv           > 10 7B C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017658C27570, 16 bytes long.
 Data: <&#232;z&#194;Xv           > E8 7A C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017658C26BC0, 16 bytes long.
 Data: <&#192;z&#194;Xv           > C0 7A C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017658C25280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000017658C27340, 16 bytes long.
 Data: <H &#193;Xv           > 48 16 C1 58 76 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017658C20B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000017658C268A0, 16 bytes long.
 Data: <  &#193;Xv           > 20 16 C1 58 76 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017658C27520, 16 bytes long.
 Data: <&#248; &#193;Xv           > F8 15 C1 58 76 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017658C26F30, 16 bytes long.
 Data: <&#208; &#193;Xv           > D0 15 C1 58 76 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017658C26B70, 16 bytes long.
 Data: <&#168; &#193;Xv           > A8 15 C1 58 76 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017658C26EE0, 16 bytes long.
 Data: <  &#193;Xv           > 80 15 C1 58 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017658C26E90, 16 bytes long.
 Data: <X &#193;Xv           > 58 15 C1 58 76 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017658C20230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000017658C268F0, 16 bytes long.
 Data: <0 &#193;Xv           > 30 15 C1 58 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017658C11530, 320 bytes long.
 Data: <&#240;h&#194;Xv   0 &#194;Xv   > F0 68 C2 58 76 01 00 00 30 02 C2 58 76 01 00 00 
{279} normal block at 0x0000017658C274D0, 16 bytes long.
 Data: <&#160;z&#194;Xv           > A0 7A C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017658C277A0, 16 bytes long.
 Data: <xz&#194;Xv           > 78 7A C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017658C201D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000017658C26E40, 16 bytes long.
 Data: <Pz&#194;Xv           > 50 7A C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017658C20FB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000017658C27160, 16 bytes long.
 Data: < y&#194;Xv           > 98 79 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017658C272A0, 16 bytes long.
 Data: <py&#194;Xv           > 70 79 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017658C273E0, 16 bytes long.
 Data: <Hy&#194;Xv           > 48 79 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017658C27390, 16 bytes long.
 Data: < y&#194;Xv           > 20 79 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017658C26F80, 16 bytes long.
 Data: <&#248;x&#194;Xv           > F8 78 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017658C26B20, 16 bytes long.
 Data: <&#208;x&#194;Xv           > D0 78 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017658C27480, 16 bytes long.
 Data: <&#176;T&#194;Xv           > B0 54 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017658C254B0, 40 bytes long.
 Data: < t&#194;Xv   0&#232;&#148;Zv   > 80 74 C2 58 76 01 00 00 30 E8 94 5A 76 01 00 00 
{265} normal block at 0x0000017658C26DF0, 16 bytes long.
 Data: <&#176;x&#194;Xv           > B0 78 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017658C26C10, 16 bytes long.
 Data: < x&#194;Xv           > 88 78 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017658C20F50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000017658C26D50, 16 bytes long.
 Data: <`x&#194;Xv           > 60 78 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017658C27860, 992 bytes long.
 Data: <Pm&#194;Xv   P &#194;Xv   > 50 6D C2 58 76 01 00 00 50 0F C2 58 76 01 00 00 
{97} normal block at 0x0000017658C20290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000017658C1EFD0, 16 bytes long.
 Data: <PP&#194;Xv           > 50 50 C2 58 76 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000017658C25050, 40 bytes long.
 Data: <&#208;&#239;&#193;Xv     &#194;Xv   > D0 EF C1 58 76 01 00 00 90 02 C2 58 76 01 00 00 
{74} normal block at 0x0000017658C1E990, 16 bytes long.
 Data: < &#234;T&#146;&#246;           > 80 EA 54 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017658C1E3A0, 16 bytes long.
 Data: <@&#233;T&#146;&#246;           > 40 E9 54 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017658C1E5D0, 16 bytes long.
 Data: <&#248;WQ&#146;&#246;           > F8 57 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017658C1EC10, 16 bytes long.
 Data: <&#216;WQ&#146;&#246;           > D8 57 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017658C1E940, 16 bytes long.
 Data: <P Q&#146;&#246;           > 50 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017658C1EBC0, 16 bytes long.
 Data: <0 Q&#146;&#246;           > 30 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017658C1E6C0, 16 bytes long.
 Data: <&#224; Q&#146;&#246;           > E0 02 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017658C1E580, 16 bytes long.
 Data: <  Q&#146;&#246;           > 10 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017658C1EA80, 16 bytes long.
 Data: <p Q&#146;&#246;           > 70 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017658C1E8A0, 16 bytes long.
 Data: < &#192;O&#146;&#246;           > 18 C0 4F 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra