Task 38689636

Name test_921-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND6715_0
Workunit 31630871
Created 28 Oct 2026, 22:28:27 UTC
Sent 28 Oct 2026, 22:28:37 UTC
Report deadline 2 Nov 2026, 22:28:37 UTC
Received 28 Oct 2026, 23:21:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559474
Run time 34 min 28 sec
CPU time 31 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,142.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.36 MB
Peak swap size 6.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:48:30 (32060): wrapper (7.9.26016): starting
15:48:30 (32060): 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
15:48:32 (32060): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:48:32 (32060): 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:\ProgramData\BOINC\slots\17\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:\ProgramData\BOINC\slots\17\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
16:20:51 (32060): C:/Windows/system32/cmd.exe exited; CPU time 1893.109375
16:20:51 (32060): 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: 39258647 bytes.
Dumping objects ->
{3835207} normal block at 0x000001B714E61020, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001B714E61250, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001B714E607D0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x000001B714E611E0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000001B714E60ED0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x000001B714F3BE40, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x000001B7134E65E0, 8 bytes long.
 Data: <  L &#183;   > 00 00 4C 13 B7 01 00 00 
{3833955} normal block at 0x000001B7134E7030, 8 bytes long.
 Data: <&#240;F  &#183;   > F0 46 05 15 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B7134F0020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B7134F0F60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001B7134F1470, 16 bytes long.
 Data: <X7O &#183;           > 58 37 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7134F1100, 16 bytes long.
 Data: <07O &#183;           > 30 37 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B7134ED720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001B7134F1FB0, 16 bytes long.
 Data: < 7O &#183;           > 08 37 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B7134F1F60, 16 bytes long.
 Data: <&#224;6O &#183;           > E0 36 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7134F1650, 16 bytes long.
 Data: <&#184;6O &#183;           > B8 36 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B7134F16A0, 16 bytes long.
 Data: < 6O &#183;           > 90 36 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B7134EB480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001B7134F1EC0, 16 bytes long.
 Data: <&#248; O &#183;           > F8 0E 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B7134ED6C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001B7134F1E70, 16 bytes long.
 Data: <&#208; O &#183;           > D0 0E 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7134F1E20, 16 bytes long.
 Data: <&#168; O &#183;           > A8 0E 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7134F1F10, 16 bytes long.
 Data: <  O &#183;           > 80 0E 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B7134F1060, 16 bytes long.
 Data: <X O &#183;           > 58 0E 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B7134F1DD0, 16 bytes long.
 Data: <0 O &#183;           > 30 0E 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7134F1880, 16 bytes long.
 Data: <  O &#183;           > 08 0E 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B7134ED4E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001B7134F1BF0, 16 bytes long.
 Data: <&#224; O &#183;           > E0 0D 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B7134F0DE0, 320 bytes long.
 Data: <&#240; O &#183;   &#224;&#212;N &#183;   > F0 1B 4F 13 B7 01 00 00 E0 D4 4E 13 B7 01 00 00 
{273} normal block at 0x000001B7134F1BA0, 16 bytes long.
 Data: <p6O &#183;           > 70 36 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B7134F12E0, 16 bytes long.
 Data: <H6O &#183;           > 48 36 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B7134ED1E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001B7134F10B0, 16 bytes long.
 Data: < 6O &#183;           > 20 36 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B7134ED660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001B7134F1B50, 16 bytes long.
 Data: <h5O &#183;           > 68 35 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7134F1D80, 16 bytes long.
 Data: <@5O &#183;           > 40 35 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B7134F1B00, 16 bytes long.
 Data: < 5O &#183;           > 18 35 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7134F13D0, 16 bytes long.
 Data: <&#240;4O &#183;           > F0 34 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7134F1C90, 16 bytes long.
 Data: <&#200;4O &#183;           > C8 34 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B7134F1AB0, 16 bytes long.
 Data: <&#160;4O &#183;           > A0 34 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B7134F1A60, 16 bytes long.
 Data: < &#180;N &#183;           > 10 B4 4E 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B7134EB410, 40 bytes long.
 Data: <` O &#183;   @&#190;&#243; &#183;   > 60 1A 4F 13 B7 01 00 00 40 BE F3 14 B7 01 00 00 
{259} normal block at 0x000001B7134F1330, 16 bytes long.
 Data: < 4O &#183;           > 80 34 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B7134F1420, 16 bytes long.
 Data: <X4O &#183;           > 58 34 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B7134ED000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001B7134F14C0, 16 bytes long.
 Data: <04O &#183;           > 30 34 4F 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B7134F3430, 992 bytes long.
 Data: <&#192; O &#183;    &#208;N &#183;   > C0 14 4F 13 B7 01 00 00 00 D0 4E 13 B7 01 00 00 
{91} normal block at 0x000001B7134ED060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001B7134E69F0, 16 bytes long.
 Data: <&#224;&#177;N &#183;           > E0 B1 4E 13 B7 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B7134EB1E0, 40 bytes long.
 Data: <&#240;iN &#183;   `&#208;N &#183;   > F0 69 4E 13 B7 01 00 00 60 D0 4E 13 B7 01 00 00 
{68} normal block at 0x000001B7134E72B0, 16 bytes long.
 Data: < &#234;&#234;C&#247;           > 80 EA EA 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B7134E6F40, 16 bytes long.
 Data: <@&#233;&#234;C&#247;           > 40 E9 EA 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B7134E6860, 16 bytes long.
 Data: <&#248;W&#231;C&#247;           > F8 57 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B7134E69A0, 16 bytes long.
 Data: <&#216;W&#231;C&#247;           > D8 57 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7134E7260, 16 bytes long.
 Data: <P &#231;C&#247;           > 50 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7134E6EF0, 16 bytes long.
 Data: <0 &#231;C&#247;           > 30 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B7134E6950, 16 bytes long.
 Data: <&#224; &#231;C&#247;           > E0 02 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B7134E6450, 16 bytes long.
 Data: <  &#231;C&#247;           > 10 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B7134E6810, 16 bytes long.
 Data: <p &#231;C&#247;           > 70 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B7134E67C0, 16 bytes long.
 Data: < &#192;&#229;C&#247;           > 18 C0 E5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra