Task 38654552

Name test_944-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND6254_0
Workunit 31598364
Created 24 Oct 2026, 7:31:22 UTC
Sent 24 Oct 2026, 7:31:27 UTC
Report deadline 29 Oct 2026, 7:31:27 UTC
Received 24 Oct 2026, 8:09:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641545
Run time 26 min 43 sec
CPU time 25 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 30,562.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.63 MB
Peak swap size 5.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:34:43 (25260): wrapper (7.9.26016): starting
08:34:43 (25260): 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
08:34:44 (25260): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:34:44 (25260): 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 'E:\bonic2\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 'E:\bonic2\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
09:01:21 (25260): C:/Windows/system32/cmd.exe exited; CPU time 1534.406250
09:01:21 (25260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 34362757 bytes.
Dumping objects ->
{3835412} normal block at 0x000001C555DD8440, 48 bytes long.
 Data: <PATH=E:\bonic2\s> 50 41 54 48 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 
{3835401} normal block at 0x000001C5579E6A70, 32 bytes long.
 Data: <HOME=E:\bonic2\s> 48 4F 4D 45 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 
{3835390} normal block at 0x000001C5579E6E90, 32 bytes long.
 Data: <TMP=E:\bonic2\sl> 54 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 6C 
{3835379} normal block at 0x000001C5579E6D70, 32 bytes long.
 Data: <TEMP=E:\bonic2\s> 54 45 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 
{3835368} normal block at 0x000001C5579E6FB0, 32 bytes long.
 Data: <TMPDIR=E:\bonic2> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 6E 69 63 32 
{3835337} normal block at 0x000001C555DD8750, 48 bytes long.
 Data: <PATH=E:\bonic2\s> 50 41 54 48 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 
..\api\boinc_api.cpp(309) : {3835324} normal block at 0x000001C555DAB6F0, 8 bytes long.
 Data: <  &#209;U&#197;   > 00 00 D1 55 C5 01 00 00 
{3833987} normal block at 0x000001C555DAB6A0, 8 bytes long.
 Data: <&#208;&#234;&#135;W&#197;   > D0 EA 87 57 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001C555DB1300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001C555DA7400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000001C555DB5540, 16 bytes long.
 Data: <H`&#219;U&#197;           > 48 60 DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001C555DB5810, 16 bytes long.
 Data: < `&#219;U&#197;           > 20 60 DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001C555DADF10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000001C555DB57C0, 16 bytes long.
 Data: <&#248;_&#219;U&#197;           > F8 5F DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001C555DB5220, 16 bytes long.
 Data: <&#208;_&#219;U&#197;           > D0 5F DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001C555DB4D70, 16 bytes long.
 Data: <&#168;_&#219;U&#197;           > A8 5F DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001C555DB4D20, 16 bytes long.
 Data: < _&#219;U&#197;           > 80 5F DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001C555DAE700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000001C555DB58B0, 16 bytes long.
 Data: <h&#163;&#218;U&#197;           > 68 A3 DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C555DAE3F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000001C555DB4BE0, 16 bytes long.
 Data: <@&#163;&#218;U&#197;           > 40 A3 DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C555DB4CD0, 16 bytes long.
 Data: < &#163;&#218;U&#197;           > 18 A3 DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C555DB54A0, 16 bytes long.
 Data: <&#240;&#162;&#218;U&#197;           > F0 A2 DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C555DB5680, 16 bytes long.
 Data: <&#200;&#162;&#218;U&#197;           > C8 A2 DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C555DB5180, 16 bytes long.
 Data: <&#160;&#162;&#218;U&#197;           > A0 A2 DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C555DB5630, 16 bytes long.
 Data: <x&#162;&#218;U&#197;           > 78 A2 DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C555DAD670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000001C555DB5090, 16 bytes long.
 Data: <P&#162;&#218;U&#197;           > 50 A2 DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C555DAA250, 320 bytes long.
 Data: < P&#219;U&#197;   p&#214;&#218;U&#197;   > 90 50 DB 55 C5 01 00 00 70 D6 DA 55 C5 01 00 00 
{289} normal block at 0x000001C555DB4FA0, 16 bytes long.
 Data: <`_&#219;U&#197;           > 60 5F DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C555DB4C80, 16 bytes long.
 Data: <8_&#219;U&#197;           > 38 5F DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C555DADC10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000001C555DB5310, 16 bytes long.
 Data: < _&#219;U&#197;           > 10 5F DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C555DAE1B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000001C555DB5130, 16 bytes long.
 Data: <X^&#219;U&#197;           > 58 5E DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C555DB4B90, 16 bytes long.
 Data: <0^&#219;U&#197;           > 30 5E DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C555DB4F50, 16 bytes long.
 Data: < ^&#219;U&#197;           > 08 5E DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C555DB4FF0, 16 bytes long.
 Data: <&#224;]&#219;U&#197;           > E0 5D DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C555DB52C0, 16 bytes long.
 Data: <&#184;]&#219;U&#197;           > B8 5D DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C555DB4C30, 16 bytes long.
 Data: < ]&#219;U&#197;           > 90 5D DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C555DB4B40, 16 bytes long.
 Data: <P&#232;&#218;U&#197;           > 50 E8 DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C555DAE850, 40 bytes long.
 Data: <@K&#219;U&#197;   P&#135;&#221;U&#197;   > 40 4B DB 55 C5 01 00 00 50 87 DD 55 C5 01 00 00 
{275} normal block at 0x000001C555DB51D0, 16 bytes long.
 Data: <p]&#219;U&#197;           > 70 5D DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C555DB5720, 16 bytes long.
 Data: <H]&#219;U&#197;           > 48 5D DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C555DAD9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000001C555DB4AF0, 16 bytes long.
 Data: < ]&#219;U&#197;           > 20 5D DB 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C555DB5D20, 992 bytes long.
 Data: <&#240;J&#219;U&#197;   &#208;&#217;&#218;U&#197;   > F0 4A DB 55 C5 01 00 00 D0 D9 DA 55 C5 01 00 00 
{107} normal block at 0x000001C555DAE2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000001C555DABCE0, 16 bytes long.
 Data: < &#234;&#218;U&#197;           > 10 EA DA 55 C5 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001C555DAEA10, 40 bytes long.
 Data: <&#224;&#188;&#218;U&#197;   &#208;&#226;&#218;U&#197;   > E0 BC DA 55 C5 01 00 00 D0 E2 DA 55 C5 01 00 00 
{84} normal block at 0x000001C555DAC280, 16 bytes long.
 Data: < &#234;=^&#247;           > 80 EA 3D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001C555DAC370, 16 bytes long.
 Data: <@&#233;=^&#247;           > 40 E9 3D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001C555DAB920, 16 bytes long.
 Data: <&#248;W:^&#247;           > F8 57 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001C555DAB600, 16 bytes long.
 Data: <&#216;W:^&#247;           > D8 57 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001C555DAB8D0, 16 bytes long.
 Data: <P :^&#247;           > 50 04 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001C555DAB830, 16 bytes long.
 Data: <0 :^&#247;           > 30 04 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001C555DAC1E0, 16 bytes long.
 Data: <&#224; :^&#247;           > E0 02 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001C555DAC550, 16 bytes long.
 Data: <  :^&#247;           > 10 04 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001C555DABF60, 16 bytes long.
 Data: <p :^&#247;           > 70 04 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C555DAC500, 16 bytes long.
 Data: < &#192;8^&#247;           > 18 C0 38 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra