Task 38678159

Name test_718-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND8620_0
Workunit 31619995
Created 26 Oct 2026, 16:32:50 UTC
Sent 26 Oct 2026, 16:32:54 UTC
Report deadline 31 Oct 2026, 16:32:54 UTC
Received 26 Oct 2026, 17:26:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654879
Run time 17 min 31 sec
CPU time 16 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 84,053.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.07 MB
Peak swap size 13.15 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:08:48 (11868): wrapper (7.9.26016): starting
18:08:48 (11868): 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
18:08:49 (11868): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:08:49 (11868): 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\3\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\3\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
18:25:38 (11868): C:/Windows/system32/cmd.exe exited; CPU time 1000.046875
18:25:38 (11868): 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: 16610441 bytes.
Dumping objects ->
{3835018} normal block at 0x0000022AA9B79190, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835007} normal block at 0x0000022AA9B784E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834996} normal block at 0x0000022AA9B78B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3834985} normal block at 0x0000022AA9B78390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834974} normal block at 0x0000022AA7E14C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3834943} normal block at 0x0000022AA9B88100, 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) : {3834930} normal block at 0x0000022AA7E0D480, 8 bytes long.
 Data: <  +&#168;*   > 00 00 2B A8 2A 02 00 00 
{3833961} normal block at 0x0000022AA7E0D980, 8 bytes long.
 Data: < &#228;&#238;&#167;*   > 80 E4 EE A7 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022AA7E10C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022AA7E063A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000022AA7E16170, 16 bytes long.
 Data: <&#184;i&#225;&#167;*           > B8 69 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022AA7E160D0, 16 bytes long.
 Data: < i&#225;&#167;*           > 90 69 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022AA7E0F9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000022AA7E163F0, 16 bytes long.
 Data: <hi&#225;&#167;*           > 68 69 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022AA7E16120, 16 bytes long.
 Data: <@i&#225;&#167;*           > 40 69 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022AA7E15F40, 16 bytes long.
 Data: < i&#225;&#167;*           > 18 69 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022AA7E163A0, 16 bytes long.
 Data: <&#240;h&#225;&#167;*           > F0 68 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022AA7E14D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000022AA7E15B80, 16 bytes long.
 Data: <&#184;S&#225;&#167;*           > B8 53 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022AA7E0F360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000022AA7E161C0, 16 bytes long.
 Data: < S&#225;&#167;*           > 90 53 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022AA7E16580, 16 bytes long.
 Data: <hS&#225;&#167;*           > 68 53 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022AA7E16080, 16 bytes long.
 Data: <@S&#225;&#167;*           > 40 53 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022AA7E16350, 16 bytes long.
 Data: < S&#225;&#167;*           > 18 53 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022AA7E15860, 16 bytes long.
 Data: <&#240;R&#225;&#167;*           > F0 52 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022AA7E16210, 16 bytes long.
 Data: <&#200;R&#225;&#167;*           > C8 52 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022AA7E0EDC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000022AA7E15810, 16 bytes long.
 Data: <&#160;R&#225;&#167;*           > A0 52 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022AA7E152A0, 320 bytes long.
 Data: < X&#225;&#167;*   &#192;&#237;&#224;&#167;*   > 10 58 E1 A7 2A 02 00 00 C0 ED E0 A7 2A 02 00 00 
{276} normal block at 0x0000022AA7E156D0, 16 bytes long.
 Data: <&#208;h&#225;&#167;*           > D0 68 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022AA7E157C0, 16 bytes long.
 Data: <&#168;h&#225;&#167;*           > A8 68 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022AA7E0F540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000022AA7E16030, 16 bytes long.
 Data: < h&#225;&#167;*           > 80 68 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022AA7E0F960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000022AA7E15FE0, 16 bytes long.
 Data: <&#200;g&#225;&#167;*           > C8 67 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022AA7E16620, 16 bytes long.
 Data: <&#160;g&#225;&#167;*           > A0 67 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022AA7E159A0, 16 bytes long.
 Data: <xg&#225;&#167;*           > 78 67 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022AA7E15770, 16 bytes long.
 Data: <Pg&#225;&#167;*           > 50 67 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022AA7E16300, 16 bytes long.
 Data: <(g&#225;&#167;*           > 28 67 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022AA7E159F0, 16 bytes long.
 Data: < g&#225;&#167;*           > 00 67 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022AA7E16440, 16 bytes long.
 Data: <0H&#225;&#167;*           > 30 48 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022AA7E14830, 40 bytes long.
 Data: <@d&#225;&#167;*     &#184;&#169;*   > 40 64 E1 A7 2A 02 00 00 00 81 B8 A9 2A 02 00 00 
{262} normal block at 0x0000022AA7E16260, 16 bytes long.
 Data: <&#224;f&#225;&#167;*           > E0 66 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022AA7E15EF0, 16 bytes long.
 Data: <&#184;f&#225;&#167;*           > B8 66 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022AA7E0F1E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000022AA7E162B0, 16 bytes long.
 Data: < f&#225;&#167;*           > 90 66 E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022AA7E16690, 992 bytes long.
 Data: <&#176;b&#225;&#167;*   &#224;&#241;&#224;&#167;*   > B0 62 E1 A7 2A 02 00 00 E0 F1 E0 A7 2A 02 00 00 
{94} normal block at 0x0000022AA7E0F600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000022AA7E0D250, 16 bytes long.
 Data: <&#224;M&#225;&#167;*           > E0 4D E1 A7 2A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022AA7E14DE0, 40 bytes long.
 Data: <P&#210;&#224;&#167;*    &#246;&#224;&#167;*   > 50 D2 E0 A7 2A 02 00 00 00 F6 E0 A7 2A 02 00 00 
{71} normal block at 0x0000022AA7E0E100, 16 bytes long.
 Data: < &#234;&#159;7&#247;           > 80 EA 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022AA7E0D7A0, 16 bytes long.
 Data: <@&#233;&#159;7&#247;           > 40 E9 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022AA7E0DA70, 16 bytes long.
 Data: <&#248;W&#156;7&#247;           > F8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022AA7E0D840, 16 bytes long.
 Data: <&#216;W&#156;7&#247;           > D8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022AA7E0D700, 16 bytes long.
 Data: <P &#156;7&#247;           > 50 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022AA7E0D6B0, 16 bytes long.
 Data: <0 &#156;7&#247;           > 30 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022AA7E0D7F0, 16 bytes long.
 Data: <&#224; &#156;7&#247;           > E0 02 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022AA7E0D930, 16 bytes long.
 Data: <  &#156;7&#247;           > 10 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022AA7E0D610, 16 bytes long.
 Data: <p &#156;7&#247;           > 70 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022AA7E0D200, 16 bytes long.
 Data: < &#192;&#154;7&#247;           > 18 C0 9A 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra