Task 38684667

Name test_20-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND3950_0
Workunit 31626174
Created 27 Oct 2026, 17:24:21 UTC
Sent 27 Oct 2026, 17:24:25 UTC
Report deadline 1 Nov 2026, 17:24:25 UTC
Received 27 Oct 2026, 17:56:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616901
Run time 30 min 39 sec
CPU time 28 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,398.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.04 MB
Peak swap size 12.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:26:04 (26024): wrapper (7.9.26016): starting
20:26:04 (26024): 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
20:26:05 (26024): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:26:05 (26024): 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
20:55:24 (26024): C:/Windows/system32/cmd.exe exited; CPU time 1729.468750
20:55:24 (26024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 31090261 bytes.
Dumping objects ->
{3835298} normal block at 0x0000028DA2444F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000028DA24447C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000028DA2444670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000028DA24451D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000028DA05E5210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000028DA23B68B0, 64 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 0x0000028DA063CC10, 140 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) : {3835209} normal block at 0x0000028DA05DD6F0, 8 bytes long.
 Data: <   &#162;    > 00 00 13 A2 8D 02 00 00 
{3834580} normal block at 0x0000028DA063D360, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000028DA05DD6A0, 8 bytes long.
 Data: < WA&#162;    > 20 57 41 A2 8D 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000028DA05E1490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000028DA05D6A30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000028DA05E60D0, 16 bytes long.
 Data: <&#184;k^&#160;            > B8 6B 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028DA05E58B0, 16 bytes long.
 Data: < k^&#160;            > 90 6B 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028DA05DF200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000028DA05E5C70, 16 bytes long.
 Data: <hk^&#160;            > 68 6B 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028DA05E6620, 16 bytes long.
 Data: <@k^&#160;            > 40 6B 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028DA05E5F40, 16 bytes long.
 Data: < k^&#160;            > 18 6B 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028DA05E6260, 16 bytes long.
 Data: <&#240;j^&#160;            > F0 6A 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028DA05E4E20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000028DA05E5D60, 16 bytes long.
 Data: <&#168;&#183;\&#160;            > A8 B7 5C A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028DA05DF5C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000028DA05E6080, 16 bytes long.
 Data: < &#183;\&#160;            > 80 B7 5C A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028DA05E5860, 16 bytes long.
 Data: <X&#183;\&#160;            > 58 B7 5C A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028DA05E6300, 16 bytes long.
 Data: <0&#183;\&#160;            > 30 B7 5C A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028DA05E5A90, 16 bytes long.
 Data: < &#183;\&#160;            > 08 B7 5C A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028DA05E62B0, 16 bytes long.
 Data: <&#224;&#182;\&#160;            > E0 B6 5C A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028DA05E6210, 16 bytes long.
 Data: <&#184;&#182;\&#160;            > B8 B6 5C A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028DA05DF4A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000028DA05E6350, 16 bytes long.
 Data: < &#182;\&#160;            > 90 B6 5C A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028DA05CB690, 320 bytes long.
 Data: <Pc^&#160;    &#160;&#244;]&#160;    > 50 63 5E A0 8D 02 00 00 A0 F4 5D A0 8D 02 00 00 
{278} normal block at 0x0000028DA05E57C0, 16 bytes long.
 Data: <&#208;j^&#160;            > D0 6A 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028DA05E5E50, 16 bytes long.
 Data: <&#168;j^&#160;            > A8 6A 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028DA05DF140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000028DA05E5DB0, 16 bytes long.
 Data: < j^&#160;            > 80 6A 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028DA05DF9E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000028DA05E6440, 16 bytes long.
 Data: <&#200;i^&#160;            > C8 69 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028DA05E5C20, 16 bytes long.
 Data: <&#160;i^&#160;            > A0 69 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028DA05E5EF0, 16 bytes long.
 Data: <xi^&#160;            > 78 69 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028DA05E5FE0, 16 bytes long.
 Data: <Pi^&#160;            > 50 69 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028DA05E59F0, 16 bytes long.
 Data: <(i^&#160;            > 28 69 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028DA05E5770, 16 bytes long.
 Data: < i^&#160;            > 00 69 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028DA05E59A0, 16 bytes long.
 Data: <PP^&#160;            > 50 50 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028DA05E5050, 40 bytes long.
 Data: <&#160;Y^&#160;    &#176;h;&#162;    > A0 59 5E A0 8D 02 00 00 B0 68 3B A2 8D 02 00 00 
{264} normal block at 0x0000028DA05E6120, 16 bytes long.
 Data: <&#224;h^&#160;            > E0 68 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028DA05E5B80, 16 bytes long.
 Data: <&#184;h^&#160;            > B8 68 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028DA05DFB60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000028DA05E5720, 16 bytes long.
 Data: < h^&#160;            > 90 68 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028DA05E6890, 992 bytes long.
 Data: < W^&#160;    `&#251;]&#160;    > 20 57 5E A0 8D 02 00 00 60 FB 5D A0 8D 02 00 00 
{96} normal block at 0x0000028DA05DFBC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000028DA05DDEC0, 16 bytes long.
 Data: <pO^&#160;            > 70 4F 5E A0 8D 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000028DA05E4F70, 40 bytes long.
 Data: <&#192;&#222;]&#160;    &#192;&#251;]&#160;    > C0 DE 5D A0 8D 02 00 00 C0 FB 5D A0 8D 02 00 00 
{73} normal block at 0x0000028DA05DD470, 16 bytes long.
 Data: < &#234;&#149;\&#247;           > 80 EA 95 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028DA05DD5B0, 16 bytes long.
 Data: <@&#233;&#149;\&#247;           > 40 E9 95 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028DA05DD420, 16 bytes long.
 Data: <&#248;W&#146;\&#247;           > F8 57 92 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028DA05DD650, 16 bytes long.
 Data: <&#216;W&#146;\&#247;           > D8 57 92 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028DA05DDA10, 16 bytes long.
 Data: <P &#146;\&#247;           > 50 04 92 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028DA05DD970, 16 bytes long.
 Data: <0 &#146;\&#247;           > 30 04 92 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028DA05DD920, 16 bytes long.
 Data: <&#224; &#146;\&#247;           > E0 02 92 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028DA05DD8D0, 16 bytes long.
 Data: <  &#146;\&#247;           > 10 04 92 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028DA05DD9C0, 16 bytes long.
 Data: <p &#146;\&#247;           > 70 04 92 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028DA05DDC40, 16 bytes long.
 Data: < &#192; \&#247;           > 18 C0 90 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra