Task 38680498

Name test_818-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND3842_0
Workunit 31622217
Created 27 Oct 2026, 0:12:02 UTC
Sent 27 Oct 2026, 0:12:17 UTC
Report deadline 1 Nov 2026, 0:12:17 UTC
Received 27 Oct 2026, 0:54:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 17 min 14 sec
CPU time 15 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 759.24 MB
Peak swap size 10.17 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:36:57 (29120): wrapper (7.9.26016): starting
09:36:57 (29120): 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
09:36:58 (29120): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:36:58 (29120): 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\22\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\22\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
09:53:26 (29120): C:/Windows/system32/cmd.exe exited; CPU time 953.937500
09:53:26 (29120): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 19351633 bytes.
Dumping objects ->
{3835586} normal block at 0x000001A5A875BF90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835575} normal block at 0x000001A5A875C460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x000001A5A6694D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835553} normal block at 0x000001A5A6694CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001A5A6694B70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835511} normal block at 0x000001A5A87A6660, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x000001A5A87BC8A0, 100 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) : {3835497} normal block at 0x000001A5A668EFE0, 8 bytes long.
 Data: <  &#184;&#166;&#165;   > 00 00 B8 A6 A5 01 00 00 
{3834771} normal block at 0x000001A5A87BBC20, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834061} normal block at 0x000001A5A668EE00, 8 bytes long.
 Data: < &#217;g&#166;&#165;   > F0 D9 67 A6 A5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A5A66909F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A5A6685A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A5A6695C70, 16 bytes long.
 Data: < Si&#166;&#165;           > F8 53 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A5A6696170, 16 bytes long.
 Data: <&#208;Si&#166;&#165;           > D0 53 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A5A668D880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A5A6696080, 16 bytes long.
 Data: <&#168;Si&#166;&#165;           > A8 53 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A5A6695C20, 16 bytes long.
 Data: < Si&#166;&#165;           > 80 53 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A5A6695950, 16 bytes long.
 Data: <XSi&#166;&#165;           > 58 53 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A5A6695E00, 16 bytes long.
 Data: <0Si&#166;&#165;           > 30 53 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A5A66947F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A5A6695B80, 16 bytes long.
 Data: < &#183;g&#166;&#165;           > 88 B7 67 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A5A668D340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A5A6695B30, 16 bytes long.
 Data: <`&#183;g&#166;&#165;           > 60 B7 67 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A5A6695EA0, 16 bytes long.
 Data: <8&#183;g&#166;&#165;           > 38 B7 67 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A5A66959F0, 16 bytes long.
 Data: < &#183;g&#166;&#165;           > 10 B7 67 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A5A6696030, 16 bytes long.
 Data: < &#182;g&#166;&#165;           > E8 B6 67 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A5A6695BD0, 16 bytes long.
 Data: <&#192;&#182;g&#166;&#165;           > C0 B6 67 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A5A6695680, 16 bytes long.
 Data: < &#182;g&#166;&#165;           > 98 B6 67 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A5A668CCE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A5A6695860, 16 bytes long.
 Data: <p&#182;g&#166;&#165;           > 70 B6 67 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A5A667B670, 320 bytes long.
 Data: <`Xi&#166;&#165;    &#204;h&#166;&#165;   > 60 58 69 A6 A5 01 00 00 E0 CC 68 A6 A5 01 00 00 
{277} normal block at 0x000001A5A6695A90, 16 bytes long.
 Data: < Si&#166;&#165;           > 10 53 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A5A6695F90, 16 bytes long.
 Data: < Ri&#166;&#165;           > E8 52 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A5A668CE00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A5A6695CC0, 16 bytes long.
 Data: <&#192;Ri&#166;&#165;           > C0 52 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A5A668CB00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A5A6695770, 16 bytes long.
 Data: < Ri&#166;&#165;           > 08 52 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A5A6695AE0, 16 bytes long.
 Data: < Qi&#166;&#165;           > E0 51 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A5A66955E0, 16 bytes long.
 Data: <&#184;Qi&#166;&#165;           > B8 51 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A5A6696260, 16 bytes long.
 Data: < Qi&#166;&#165;           > 90 51 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A5A6695F40, 16 bytes long.
 Data: <hQi&#166;&#165;           > 68 51 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A5A668EEA0, 16 bytes long.
 Data: <@Qi&#166;&#165;           > 40 51 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A5A668EC70, 16 bytes long.
 Data: <&#176;Ii&#166;&#165;           > B0 49 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A5A66949B0, 40 bytes long.
 Data: <p h&#166;&#165;   `fz&#168;&#165;   > 70 EC 68 A6 A5 01 00 00 60 66 7A A8 A5 01 00 00 
{263} normal block at 0x000001A5A668E9F0, 16 bytes long.
 Data: < Qi&#166;&#165;           > 20 51 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A5A668F490, 16 bytes long.
 Data: < Pi&#166;&#165;           > F8 50 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A5A668D520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A5A668E950, 16 bytes long.
 Data: <&#208;Pi&#166;&#165;           > D0 50 69 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A5A66950D0, 992 bytes long.
 Data: <P h&#166;&#165;    &#213;h&#166;&#165;   > 50 E9 68 A6 A5 01 00 00 20 D5 68 A6 A5 01 00 00 
{95} normal block at 0x000001A5A668D2E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A5A668ED60, 16 bytes long.
 Data: <&#192; g&#166;&#165;           > C0 F0 67 A6 A5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A5A667F0C0, 40 bytes long.
 Data: <` h&#166;&#165;    &#210;h&#166;&#165;   > 60 ED 68 A6 A5 01 00 00 E0 D2 68 A6 A5 01 00 00 
{70} normal block at 0x000001A5A668EBD0, 16 bytes long.
 Data: <                > 80 EA E9 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A5A668F0D0, 16 bytes long.
 Data: <@               > 40 E9 E9 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A5A668E630, 16 bytes long.
 Data: < W              > F8 57 E6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A5A668EB80, 16 bytes long.
 Data: <&#216;W              > D8 57 E6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A5A668ED10, 16 bytes long.
 Data: <P               > 50 04 E6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A5A668F350, 16 bytes long.
 Data: <0               > 30 04 E6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A5A668ECC0, 16 bytes long.
 Data: <                > E0 02 E6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A5A668F080, 16 bytes long.
 Data: <                > 10 04 E6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A5A668EF90, 16 bytes long.
 Data: <p               > 70 04 E6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A5A668F530, 16 bytes long.
 Data: < &#192;              > 18 C0 E4 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra