Task 38695390

Name test_339-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND5521_0
Workunit 31636097
Created 31 Oct 2026, 10:00:45 UTC
Sent 31 Oct 2026, 10:00:48 UTC
Report deadline 5 Nov 2026, 10:00:48 UTC
Received 31 Oct 2026, 16:45:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617107
Run time 6 hours 42 min 52 sec
CPU time 4 hours 53 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,352.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 816.73 MB
Peak swap size 8.42 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:05:44 (24612): wrapper (7.9.26016): starting
06:05:44 (24612): 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
06:05:45 (24612): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:05:45 (24612): 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\14\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\14\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
12:44:32 (24612): C:/Windows/system32/cmd.exe exited; CPU time 17588.296875
12:44:32 (24612): 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: 435953359 bytes.
Dumping objects ->
{3835488} normal block at 0x0000025FE316C7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x0000025FE316C880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000025FE316D060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835455} normal block at 0x0000025FE1344870, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x0000025FE1344640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835413} normal block at 0x0000025FE31BB6E0, 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) : {3835399} normal block at 0x0000025FE133F630, 8 bytes long.
 Data: <  .&#225;_   > 00 00 2E E1 5F 02 00 00 
{3833959} normal block at 0x0000025FE133FD10, 8 bytes long.
 Data: <&#192;=4&#225;_   > C0 3D 34 E1 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025FE1335E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025FE1337A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000025FE1345770, 16 bytes long.
 Data: <HT4&#225;_           > 48 54 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025FE1345E00, 16 bytes long.
 Data: < T4&#225;_           > 20 54 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025FE1340A00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000025FE1345B30, 16 bytes long.
 Data: <&#248;S4&#225;_           > F8 53 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025FE1345DB0, 16 bytes long.
 Data: <&#208;S4&#225;_           > D0 53 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FE1345A90, 16 bytes long.
 Data: <&#168;S4&#225;_           > A8 53 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025FE13459A0, 16 bytes long.
 Data: < S4&#225;_           > 80 53 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025FE1344720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000025FE1346030, 16 bytes long.
 Data: <(&#245;3&#225;_           > 28 F5 33 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025FE1341540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000025FE1345B80, 16 bytes long.
 Data: < &#245;3&#225;_           > 00 F5 33 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FE13462B0, 16 bytes long.
 Data: <&#216;&#244;3&#225;_           > D8 F4 33 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025FE1345630, 16 bytes long.
 Data: <&#176;&#244;3&#225;_           > B0 F4 33 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025FE13456D0, 16 bytes long.
 Data: < &#244;3&#225;_           > 88 F4 33 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FE1345810, 16 bytes long.
 Data: <`&#244;3&#225;_           > 60 F4 33 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025FE1345AE0, 16 bytes long.
 Data: <8&#244;3&#225;_           > 38 F4 33 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FE1340880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000025FE1345EA0, 16 bytes long.
 Data: < &#244;3&#225;_           > 10 F4 33 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025FE133F410, 320 bytes long.
 Data: <&#160;^4&#225;_     4&#225;_   > A0 5E 34 E1 5F 02 00 00 80 08 34 E1 5F 02 00 00 
{275} normal block at 0x0000025FE1346170, 16 bytes long.
 Data: <`S4&#225;_           > 60 53 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025FE13461C0, 16 bytes long.
 Data: <8S4&#225;_           > 38 53 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025FE1341480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000025FE1346210, 16 bytes long.
 Data: < S4&#225;_           > 10 53 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025FE13413C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000025FE1345680, 16 bytes long.
 Data: <XR4&#225;_           > 58 52 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025FE13464E0, 16 bytes long.
 Data: <0R4&#225;_           > 30 52 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FE1345A40, 16 bytes long.
 Data: < R4&#225;_           > 08 52 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025FE1345E50, 16 bytes long.
 Data: <&#224;Q4&#225;_           > E0 51 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FE1346260, 16 bytes long.
 Data: <&#184;Q4&#225;_           > B8 51 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025FE1340530, 16 bytes long.
 Data: < Q4&#225;_           > 90 51 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FE1340350, 16 bytes long.
 Data: <&#192;I4&#225;_           > C0 49 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025FE13449C0, 40 bytes long.
 Data: <P 4&#225;_   &#224;&#182; &#227;_   > 50 03 34 E1 5F 02 00 00 E0 B6 1B E3 5F 02 00 00 
{261} normal block at 0x0000025FE1340170, 16 bytes long.
 Data: <pQ4&#225;_           > 70 51 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025FE13404E0, 16 bytes long.
 Data: <HQ4&#225;_           > 48 51 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025FE13410C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000025FE133FF40, 16 bytes long.
 Data: < Q4&#225;_           > 20 51 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025FE1345120, 992 bytes long.
 Data: <@&#255;3&#225;_   &#192; 4&#225;_   > 40 FF 33 E1 5F 02 00 00 C0 10 34 E1 5F 02 00 00 
{93} normal block at 0x0000025FE13411E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000025FE1340210, 16 bytes long.
 Data: <PI4&#225;_           > 50 49 34 E1 5F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025FE1344950, 40 bytes long.
 Data: <  4&#225;_   &#224; 4&#225;_   > 10 02 34 E1 5F 02 00 00 E0 11 34 E1 5F 02 00 00 
{70} normal block at 0x0000025FE1340080, 16 bytes long.
 Data: < &#234;&#247; &#246;           > 80 EA F7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025FE133F810, 16 bytes long.
 Data: <@&#233;&#247; &#246;           > 40 E9 F7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025FE133FCC0, 16 bytes long.
 Data: <&#248;W&#244; &#246;           > F8 57 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025FE133F9A0, 16 bytes long.
 Data: <&#216;W&#244; &#246;           > D8 57 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025FE1340260, 16 bytes long.
 Data: <P &#244; &#246;           > 50 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025FE13403F0, 16 bytes long.
 Data: <0 &#244; &#246;           > 30 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FE133FAE0, 16 bytes long.
 Data: <&#224; &#244; &#246;           > E0 02 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FE1340440, 16 bytes long.
 Data: <  &#244; &#246;           > 10 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FE133FD60, 16 bytes long.
 Data: <p &#244; &#246;           > 70 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025FE133FA90, 16 bytes long.
 Data: < &#192;&#242; &#246;           > 18 C0 F2 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra