Task 38675701

Name test_150-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND3898_0
Workunit 31617659
Created 26 Oct 2026, 9:03:20 UTC
Sent 26 Oct 2026, 9:03:25 UTC
Report deadline 31 Oct 2026, 9:03:25 UTC
Received 26 Oct 2026, 10:18:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605863
Run time 1 hours 14 min 53 sec
CPU time 1 hours 6 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,146.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.11 MB
Peak swap size 8.36 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:05:40 (460): wrapper (7.9.26016): starting
10:05:40 (460): 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
10:05:41 (460): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:05:41 (460): 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
11:18:29 (460): C:/Windows/system32/cmd.exe exited; CPU time 4011.062500
11:18:29 (460): 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: 68305139 bytes.
Dumping objects ->
{3835441} normal block at 0x0000029AAC3F1DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x0000029AAC3F1E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x0000029AAC3F1590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835408} normal block at 0x0000029AAC3F1D00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x0000029AAC3A4EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835366} normal block at 0x0000029AAE1178B0, 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) : {3835353} normal block at 0x0000029AAC39E470, 8 bytes long.
 Data: <  &#235;&#173;&#154;   > 00 00 EB AD 9A 02 00 00 
{3833963} normal block at 0x0000029AAC39E3D0, 8 bytes long.
 Data: <&#240;&#228;G&#172;&#154;   > F0 E4 47 AC 9A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000029AAC3A1560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029AAC390C60, 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 0x0000029AAC3A5FF0, 16 bytes long.
 Data: <&#200;n:&#172;&#154;           > C8 6E 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029AAC3A64A0, 16 bytes long.
 Data: <&#160;n:&#172;&#154;           > A0 6E 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029AAC3A0150, 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 0x0000029AAC3A5CD0, 16 bytes long.
 Data: <xn:&#172;&#154;           > 78 6E 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029AAC3A6400, 16 bytes long.
 Data: <Pn:&#172;&#154;           > 50 6E 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029AAC3A6720, 16 bytes long.
 Data: <(n:&#172;&#154;           > 28 6E 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029AAC3A5D70, 16 bytes long.
 Data: < n:&#172;&#154;           > 00 6E 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029AAC3A5150, 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 0x0000029AAC3A5C30, 16 bytes long.
 Data: < W:&#172;&#154;           > 98 57 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029AAC39FF70, 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 0x0000029AAC3A5FA0, 16 bytes long.
 Data: <pW:&#172;&#154;           > 70 57 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029AAC3A69A0, 16 bytes long.
 Data: <HW:&#172;&#154;           > 48 57 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029AAC3A6B30, 16 bytes long.
 Data: < W:&#172;&#154;           > 20 57 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029AAC3A6950, 16 bytes long.
 Data: <&#248;V:&#172;&#154;           > F8 56 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029AAC3A66D0, 16 bytes long.
 Data: <&#208;V:&#172;&#154;           > D0 56 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029AAC3A6A90, 16 bytes long.
 Data: <&#168;V:&#172;&#154;           > A8 56 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029AAC39F4F0, 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 0x0000029AAC3A5D20, 16 bytes long.
 Data: < V:&#172;&#154;           > 80 56 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029AAC3A5680, 320 bytes long.
 Data: < ]:&#172;&#154;   &#240;&#244;9&#172;&#154;   > 20 5D 3A AC 9A 02 00 00 F0 F4 39 AC 9A 02 00 00 
{277} normal block at 0x0000029AAC3A65E0, 16 bytes long.
 Data: <&#224;m:&#172;&#154;           > E0 6D 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029AAC3A63B0, 16 bytes long.
 Data: <&#184;m:&#172;&#154;           > B8 6D 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029AAC39F490, 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 0x0000029AAC3A5EB0, 16 bytes long.
 Data: < m:&#172;&#154;           > 90 6D 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029AAC39F430, 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 0x0000029AAC3A68B0, 16 bytes long.
 Data: <&#216;l:&#172;&#154;           > D8 6C 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029AAC3A6A40, 16 bytes long.
 Data: <&#176;l:&#172;&#154;           > B0 6C 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029AAC3A62C0, 16 bytes long.
 Data: < l:&#172;&#154;           > 88 6C 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029AAC3A6900, 16 bytes long.
 Data: <`l:&#172;&#154;           > 60 6C 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029AAC3A6680, 16 bytes long.
 Data: <8l:&#172;&#154;           > 38 6C 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029AAC3A6130, 16 bytes long.
 Data: < l:&#172;&#154;           > 10 6C 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029AAC3A5F50, 16 bytes long.
 Data: <&#192;J:&#172;&#154;           > C0 4A 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029AAC3A4AC0, 40 bytes long.
 Data: <P_:&#172;&#154;   &#176;x &#174;&#154;   > 50 5F 3A AC 9A 02 00 00 B0 78 11 AE 9A 02 00 00 
{263} normal block at 0x0000029AAC3A5BE0, 16 bytes long.
 Data: <&#240;k:&#172;&#154;           > F0 6B 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029AAC3A6360, 16 bytes long.
 Data: <&#200;k:&#172;&#154;           > C8 6B 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029AAC39F550, 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 0x0000029AAC3A6220, 16 bytes long.
 Data: <&#160;k:&#172;&#154;           > A0 6B 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029AAC3A6BA0, 992 bytes long.
 Data: < b:&#172;&#154;   P&#245;9&#172;&#154;   > 20 62 3A AC 9A 02 00 00 50 F5 39 AC 9A 02 00 00 
{95} normal block at 0x0000029AAC3A02D0, 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 0x0000029AAC39D890, 16 bytes long.
 Data: <0K:&#172;&#154;           > 30 4B 3A AC 9A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000029AAC3A4B30, 40 bytes long.
 Data: < &#216;9&#172;&#154;   &#208; :&#172;&#154;   > 90 D8 39 AC 9A 02 00 00 D0 02 3A AC 9A 02 00 00 
{72} normal block at 0x0000029AAC39D6B0, 16 bytes long.
 Data: < &#234;&#132;&#184;&#247;           > 80 EA 84 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029AAC39D7A0, 16 bytes long.
 Data: <@&#233;&#132;&#184;&#247;           > 40 E9 84 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029AAC39DBB0, 16 bytes long.
 Data: <&#248;W &#184;&#247;           > F8 57 81 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029AAC39D750, 16 bytes long.
 Data: <&#216;W &#184;&#247;           > D8 57 81 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029AAC39E330, 16 bytes long.
 Data: <P  &#184;&#247;           > 50 04 81 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029AAC39DE30, 16 bytes long.
 Data: <0  &#184;&#247;           > 30 04 81 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029AAC39E060, 16 bytes long.
 Data: <&#224;  &#184;&#247;           > E0 02 81 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029AAC39DDE0, 16 bytes long.
 Data: <   &#184;&#247;           > 10 04 81 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029AAC39E420, 16 bytes long.
 Data: <p  &#184;&#247;           > 70 04 81 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029AAC39E5B0, 16 bytes long.
 Data: < &#192; &#184;&#247;           > 18 C0 7F B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra