Task 38685221

Name test_617-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6683_0
Workunit 31626698
Created 27 Oct 2026, 20:03:01 UTC
Sent 27 Oct 2026, 20:03:06 UTC
Report deadline 1 Nov 2026, 20:03:06 UTC
Received 27 Oct 2026, 20:29:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622627
Run time 25 min 31 sec
CPU time 22 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.91 MB
Peak swap size 9.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:04:09 (18564): wrapper (7.9.26016): starting
17:04:09 (18564): 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
17:04:10 (18564): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:04:10 (18564): 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\4\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\4\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
17:29:01 (18564): C:/Windows/system32/cmd.exe exited; CPU time 1363.546875
17:29:01 (18564): 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: 27359239 bytes.
Dumping objects ->
{3835223} normal block at 0x00000251B5540A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000251B55415D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x00000251B5540FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x00000251B5540D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000251B5540840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x00000251B55EB980, 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) : {3835135} normal block at 0x00000251B38BC280, 8 bytes long.
 Data: <  &#203;&#179;Q   > 00 00 CB B3 51 02 00 00 
{3833977} normal block at 0x00000251B38BBB50, 8 bytes long.
 Data: <0&#235;T&#181;Q   > 30 EB 54 B5 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x00000251B38BD130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000251B38B0960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x00000251B38C44C0, 16 bytes long.
 Data: < U&#140;&#179;Q           > 18 55 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000251B38C4C40, 16 bytes long.
 Data: <&#240;T&#140;&#179;Q           > F0 54 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000251B38BE6D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x00000251B38C4060, 16 bytes long.
 Data: <&#200;T&#140;&#179;Q           > C8 54 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000251B38C4470, 16 bytes long.
 Data: <&#160;T&#140;&#179;Q           > A0 54 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000251B38C4650, 16 bytes long.
 Data: <xT&#140;&#179;Q           > 78 54 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000251B38C43D0, 16 bytes long.
 Data: <PT&#140;&#179;Q           > 50 54 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000251B38BF480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x00000251B38C4BF0, 16 bytes long.
 Data: <&#248; &#139;&#179;Q           > F8 17 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000251B38BED30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x00000251B38C3FC0, 16 bytes long.
 Data: <&#208; &#139;&#179;Q           > D0 17 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000251B38C4C90, 16 bytes long.
 Data: <&#168; &#139;&#179;Q           > A8 17 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000251B38C3E80, 16 bytes long.
 Data: <  &#139;&#179;Q           > 80 17 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000251B38C4240, 16 bytes long.
 Data: <X &#139;&#179;Q           > 58 17 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000251B38C40B0, 16 bytes long.
 Data: <0 &#139;&#179;Q           > 30 17 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000251B38C3F70, 16 bytes long.
 Data: <  &#139;&#179;Q           > 08 17 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000251B38BEF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x00000251B38C4420, 16 bytes long.
 Data: <&#224; &#139;&#179;Q           > E0 16 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000251B38B16E0, 320 bytes long.
 Data: < D&#140;&#179;Q    &#239;&#139;&#179;Q   > 20 44 8C B3 51 02 00 00 10 EF 8B B3 51 02 00 00 
{284} normal block at 0x00000251B38C3F20, 16 bytes long.
 Data: <0T&#140;&#179;Q           > 30 54 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000251B38C4600, 16 bytes long.
 Data: < T&#140;&#179;Q           > 08 54 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000251B38BE3D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x00000251B38C4380, 16 bytes long.
 Data: <&#224;S&#140;&#179;Q           > E0 53 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000251B38BE490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x00000251B38C47E0, 16 bytes long.
 Data: <(S&#140;&#179;Q           > 28 53 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000251B38C4CE0, 16 bytes long.
 Data: < S&#140;&#179;Q           > 00 53 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000251B38C3E30, 16 bytes long.
 Data: <&#216;R&#140;&#179;Q           > D8 52 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000251B38C42E0, 16 bytes long.
 Data: <&#176;R&#140;&#179;Q           > B0 52 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000251B38C4A60, 16 bytes long.
 Data: < R&#140;&#179;Q           > 88 52 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000251B38C45B0, 16 bytes long.
 Data: <`R&#140;&#179;Q           > 60 52 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000251B38C3ED0, 16 bytes long.
 Data: <P&#242;&#139;&#179;Q           > 50 F2 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000251B38BF250, 40 bytes long.
 Data: <&#208;>&#140;&#179;Q    &#185;^&#181;Q   > D0 3E 8C B3 51 02 00 00 80 B9 5E B5 51 02 00 00 
{270} normal block at 0x00000251B38C41F0, 16 bytes long.
 Data: <@R&#140;&#179;Q           > 40 52 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000251B38C4330, 16 bytes long.
 Data: < R&#140;&#179;Q           > 18 52 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000251B38BE550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x00000251B38C46F0, 16 bytes long.
 Data: <&#240;Q&#140;&#179;Q           > F0 51 8C B3 51 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000251B38C51F0, 992 bytes long.
 Data: <&#240;F&#140;&#179;Q   P&#229;&#139;&#179;Q   > F0 46 8C B3 51 02 00 00 50 E5 8B B3 51 02 00 00 
{102} normal block at 0x00000251B38BE5B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x00000251B38BC8C0, 16 bytes long.
 Data: <p&#241;&#139;&#179;Q           > 70 F1 8B B3 51 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x00000251B38BF170, 40 bytes long.
 Data: <&#192;&#200;&#139;&#179;Q   &#176;&#229;&#139;&#179;Q   > C0 C8 8B B3 51 02 00 00 B0 E5 8B B3 51 02 00 00 
{79} normal block at 0x00000251B38BC370, 16 bytes long.
 Data: < &#234;&#216;}&#246;           > 80 EA D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000251B38BC5F0, 16 bytes long.
 Data: <@&#233;&#216;}&#246;           > 40 E9 D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000251B38BBB00, 16 bytes long.
 Data: <&#248;W&#213;}&#246;           > F8 57 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000251B38BCA50, 16 bytes long.
 Data: <&#216;W&#213;}&#246;           > D8 57 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000251B38BC2D0, 16 bytes long.
 Data: <P &#213;}&#246;           > 50 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000251B38BC190, 16 bytes long.
 Data: <0 &#213;}&#246;           > 30 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000251B38BBD30, 16 bytes long.
 Data: <&#224; &#213;}&#246;           > E0 02 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000251B38BC230, 16 bytes long.
 Data: <  &#213;}&#246;           > 10 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000251B38BBE70, 16 bytes long.
 Data: <p &#213;}&#246;           > 70 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000251B38BC870, 16 bytes long.
 Data: < &#192;&#211;}&#246;           > 18 C0 D3 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra