Task 38683823

Name test_186-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND6840_1
Workunit 31625091
Created 27 Oct 2026, 13:29:11 UTC
Sent 27 Oct 2026, 13:29:17 UTC
Report deadline 1 Nov 2026, 13:29:17 UTC
Received 27 Oct 2026, 14:13:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 42 min 59 sec
CPU time 41 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.37 MB
Peak swap size 9.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:31:14 (11816): wrapper (7.9.26016): starting
14:31:14 (11816): 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
14:31:16 (11816): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:31:16 (11816): 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 'D:\ProgramData\BOINC\slots\12\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 'D:\ProgramData\BOINC\slots\12\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
15:12:42 (11816): C:/Windows/system32/cmd.exe exited; CPU time 2480.468750
15:12:42 (11816): 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: 46318133 bytes.
Dumping objects ->
{3835207} normal block at 0x00000217DF584D40, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x00000217DF584C60, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x00000217DF584B80, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x00000217DF584A30, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x00000217DF5846B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x00000217E13290A0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x00000217E133DDC0, 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) : {3835118} normal block at 0x00000217DF57E640, 8 bytes long.
 Data: <  &#150;&#223;    > 00 00 96 DF 17 02 00 00 
{3834522} normal block at 0x00000217E133DD10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000217DF57E050, 8 bytes long.
 Data: <&#176;&#214;V&#223;    > B0 D6 56 DF 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000217DF580570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000217DF575840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000217DF585210, 16 bytes long.
 Data: <8aX&#223;            > 38 61 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000217DF585760, 16 bytes long.
 Data: < aX&#223;            > 10 61 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000217DF57FA80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000217DF585080, 16 bytes long.
 Data: <&#232;`X&#223;            > E8 60 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000217DF584EF0, 16 bytes long.
 Data: <&#192;`X&#223;            > C0 60 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000217DF585300, 16 bytes long.
 Data: < `X&#223;            > 98 60 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000217DF5851C0, 16 bytes long.
 Data: <p`X&#223;            > 70 60 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000217DF584950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000217DF585620, 16 bytes long.
 Data: <&#216;&#253;V&#223;            > D8 FD 56 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000217DF57FC60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000217DF585CB0, 16 bytes long.
 Data: <&#176;&#253;V&#223;            > B0 FD 56 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000217DF585120, 16 bytes long.
 Data: < &#253;V&#223;            > 88 FD 56 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000217DF584EA0, 16 bytes long.
 Data: <`&#253;V&#223;            > 60 FD 56 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000217DF585030, 16 bytes long.
 Data: <8&#253;V&#223;            > 38 FD 56 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000217DF585B70, 16 bytes long.
 Data: < &#253;V&#223;            > 10 FD 56 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000217DF585C10, 16 bytes long.
 Data: <&#232;&#252;V&#223;            > E8 FC 56 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217DF57FD20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000217DF5852B0, 16 bytes long.
 Data: <&#192;&#252;V&#223;            > C0 FC 56 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000217DF56FCC0, 320 bytes long.
 Data: <&#176;RX&#223;     &#253;W&#223;    > B0 52 58 DF 17 02 00 00 20 FD 57 DF 17 02 00 00 
{269} normal block at 0x00000217DF5858F0, 16 bytes long.
 Data: <P`X&#223;            > 50 60 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000217DF585580, 16 bytes long.
 Data: <(`X&#223;            > 28 60 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000217DF57F7E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000217DF585170, 16 bytes long.
 Data: < `X&#223;            > 00 60 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000217DF57F300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000217DF5850D0, 16 bytes long.
 Data: <H_X&#223;            > 48 5F 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000217DF585710, 16 bytes long.
 Data: < _X&#223;            > 20 5F 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000217DF584E50, 16 bytes long.
 Data: <&#248;^X&#223;            > F8 5E 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000217DF585990, 16 bytes long.
 Data: <&#208;^X&#223;            > D0 5E 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000217DF584F40, 16 bytes long.
 Data: <&#168;^X&#223;            > A8 5E 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000217DF5854E0, 16 bytes long.
 Data: < ^X&#223;            > 80 5E 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000217DF5856C0, 16 bytes long.
 Data: <&#224;HX&#223;            > E0 48 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000217DF5848E0, 40 bytes long.
 Data: <&#192;VX&#223;    &#160; 2&#225;    > C0 56 58 DF 17 02 00 00 A0 90 32 E1 17 02 00 00 
{255} normal block at 0x00000217DF585670, 16 bytes long.
 Data: <`^X&#223;            > 60 5E 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000217DF585B20, 16 bytes long.
 Data: <8^X&#223;            > 38 5E 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000217DF57F180, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000217DF584FE0, 16 bytes long.
 Data: < ^X&#223;            > 10 5E 58 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000217DF585E10, 992 bytes long.
 Data: <&#224;OX&#223;     &#241;W&#223;    > E0 4F 58 DF 17 02 00 00 80 F1 57 DF 17 02 00 00 
{87} normal block at 0x00000217DF57FA20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000217DF57EBE0, 16 bytes long.
 Data: < &#198;V&#223;            > 20 C6 56 DF 17 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000217DF56C620, 40 bytes long.
 Data: <&#224;&#235;W&#223;     &#250;W&#223;    > E0 EB 57 DF 17 02 00 00 20 FA 57 DF 17 02 00 00 
{64} normal block at 0x00000217DF57EAF0, 16 bytes long.
 Data: < &#234;n9&#247;           > 80 EA 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000217DF57EDC0, 16 bytes long.
 Data: <@&#233;n9&#247;           > 40 E9 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000217DF57E8C0, 16 bytes long.
 Data: <&#248;Wk9&#247;           > F8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000217DF57EB40, 16 bytes long.
 Data: <&#216;Wk9&#247;           > D8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000217DF57EE10, 16 bytes long.
 Data: <P k9&#247;           > 50 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000217DF57ED70, 16 bytes long.
 Data: <0 k9&#247;           > 30 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000217DF57E190, 16 bytes long.
 Data: <&#224; k9&#247;           > E0 02 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000217DF57EAA0, 16 bytes long.
 Data: <  k9&#247;           > 10 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000217DF57E690, 16 bytes long.
 Data: <p k9&#247;           > 70 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000217DF57E140, 16 bytes long.
 Data: < &#192;i9&#247;           > 18 C0 69 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra