Task 38696724

Name test_466-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND5081_0
Workunit 31637342
Created 1 Nov 2026, 3:54:37 UTC
Sent 1 Nov 2026, 3:54:40 UTC
Report deadline 6 Nov 2026, 3:54:40 UTC
Received 1 Nov 2026, 4:51:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 45 min 10 sec
CPU time 43 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,210.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.73 MB
Peak swap size 6.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:06:07 (15732): wrapper (7.9.26016): starting
04:06:07 (15732): 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
04:06:08 (15732): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:06:08 (15732): 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
04:50:16 (15732): C:/Windows/system32/cmd.exe exited; CPU time 2602.203125
04:50:16 (15732): 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: 34899849 bytes.
Dumping objects ->
{3835307} normal block at 0x0000012C941FD570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x0000012C92375BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000012C92375B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x0000012C92375F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000012C92375B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x0000012C9424A8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000012C9425FB50, 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) : {3835218} normal block at 0x0000012C9236FFD0, 8 bytes long.
 Data: <  &#156;&#146;,   > 00 00 9C 92 2C 01 00 00 
{3834571} normal block at 0x0000012C9425F3C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000012C9236FC60, 8 bytes long.
 Data: <pJ*&#148;,   > 70 4A 2A 94 2C 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000012C92372220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012C92367390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000012C92376880, 16 bytes long.
 Data: <&#248;r7&#146;,           > F8 72 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012C92376790, 16 bytes long.
 Data: <&#208;r7&#146;,           > D0 72 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012C92371110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000012C92376D30, 16 bytes long.
 Data: <&#168;r7&#146;,           > A8 72 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012C92376330, 16 bytes long.
 Data: < r7&#146;,           > 80 72 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012C923762E0, 16 bytes long.
 Data: <Xr7&#146;,           > 58 72 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012C92376290, 16 bytes long.
 Data: <0r7&#146;,           > 30 72 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012C92375870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000012C92376CE0, 16 bytes long.
 Data: <&#232;&#180;5&#146;,           > E8 B4 35 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012C92370C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000012C923763D0, 16 bytes long.
 Data: <&#192;&#180;5&#146;,           > C0 B4 35 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012C92376510, 16 bytes long.
 Data: < &#180;5&#146;,           > 98 B4 35 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012C92376C40, 16 bytes long.
 Data: <p&#180;5&#146;,           > 70 B4 35 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012C92376BA0, 16 bytes long.
 Data: <H&#180;5&#146;,           > 48 B4 35 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012C92376F60, 16 bytes long.
 Data: < &#180;5&#146;,           > 20 B4 35 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012C92376B50, 16 bytes long.
 Data: <&#248;&#179;5&#146;,           > F8 B3 35 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012C92370870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000012C92376010, 16 bytes long.
 Data: <&#208;&#179;5&#146;,           > D0 B3 35 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012C9235B3D0, 320 bytes long.
 Data: < `7&#146;,   p 7&#146;,   > 10 60 37 92 2C 01 00 00 70 08 37 92 2C 01 00 00 
{274} normal block at 0x0000012C92376B00, 16 bytes long.
 Data: < r7&#146;,           > 10 72 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012C92376DD0, 16 bytes long.
 Data: <&#232;q7&#146;,           > E8 71 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012C92370DB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000012C923767E0, 16 bytes long.
 Data: <&#192;q7&#146;,           > C0 71 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012C92370B70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000012C92376BF0, 16 bytes long.
 Data: < q7&#146;,           > 08 71 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012C92376AB0, 16 bytes long.
 Data: <&#224;p7&#146;,           > E0 70 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012C92376240, 16 bytes long.
 Data: <&#184;p7&#146;,           > B8 70 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012C923761A0, 16 bytes long.
 Data: < p7&#146;,           > 90 70 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012C923761F0, 16 bytes long.
 Data: <hp7&#146;,           > 68 70 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012C92376150, 16 bytes long.
 Data: <@p7&#146;,           > 40 70 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012C92376830, 16 bytes long.
 Data: <0Z7&#146;,           > 30 5A 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012C92375A30, 40 bytes long.
 Data: <0h7&#146;,   &#192;&#168;$&#148;,   > 30 68 37 92 2C 01 00 00 C0 A8 24 94 2C 01 00 00 
{260} normal block at 0x0000012C92376A60, 16 bytes long.
 Data: < p7&#146;,           > 20 70 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012C923764C0, 16 bytes long.
 Data: <&#248;o7&#146;,           > F8 6F 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012C92371170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000012C92376A10, 16 bytes long.
 Data: <&#208;o7&#146;,           > D0 6F 37 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012C92376FD0, 992 bytes long.
 Data: < j7&#146;,   p 7&#146;,   > 10 6A 37 92 2C 01 00 00 70 11 37 92 2C 01 00 00 
{92} normal block at 0x0000012C92370E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000012C9236F620, 16 bytes long.
 Data: <&#160;&#227;5&#146;,           > A0 E3 35 92 2C 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000012C9235E3A0, 40 bytes long.
 Data: < &#246;6&#146;,   p 7&#146;,   > 20 F6 36 92 2C 01 00 00 70 0E 37 92 2C 01 00 00 
{69} normal block at 0x0000012C9236F490, 16 bytes long.
 Data: < &#234;Y&#255;&#247;           > 80 EA 59 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012C92370250, 16 bytes long.
 Data: <@&#233;Y&#255;&#247;           > 40 E9 59 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012C92370110, 16 bytes long.
 Data: <&#248;WV&#255;&#247;           > F8 57 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012C9236FE90, 16 bytes long.
 Data: <&#216;WV&#255;&#247;           > D8 57 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012C9236F670, 16 bytes long.
 Data: <P V&#255;&#247;           > 50 04 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012C92370200, 16 bytes long.
 Data: <0 V&#255;&#247;           > 30 04 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012C923700C0, 16 bytes long.
 Data: <&#224; V&#255;&#247;           > E0 02 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012C92370160, 16 bytes long.
 Data: <  V&#255;&#247;           > 10 04 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012C9236FD00, 16 bytes long.
 Data: <p V&#255;&#247;           > 70 04 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012C9236FA80, 16 bytes long.
 Data: < &#192;T&#255;&#247;           > 18 C0 54 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra