Task 38699468

Name test_790-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND6792_0
Workunit 31639866
Created 4 Nov 2026, 9:51:39 UTC
Sent 4 Nov 2026, 9:51:42 UTC
Report deadline 9 Nov 2026, 9:51:42 UTC
Received 4 Nov 2026, 11:18:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596137
Run time 1 hours 11 min 33 sec
CPU time 1 hours 7 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.66 MB
Peak swap size 3.87 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:08:24 (4848): wrapper (7.9.26016): starting
11:08:24 (4848): 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
11:08:27 (4848): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:08:27 (4848): 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\1\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\1\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
12:17:56 (4848): C:/Windows/system32/cmd.exe exited; CPU time 4029.250000
12:17:56 (4848): 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: 48129863 bytes.
Dumping objects ->
{3835420} normal block at 0x0000016B442959F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x0000016B44295D70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835398} normal block at 0x0000016B44296390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835387} normal block at 0x0000016B442964E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x0000016B4278B100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835345} normal block at 0x0000016B441AAED0, 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) : {3835332} normal block at 0x0000016B42786990, 8 bytes long.
 Data: <  tBk   > 00 00 74 42 6B 01 00 00 
{3833953} normal block at 0x0000016B427864E0, 8 bytes long.
 Data: <&#160;L)Dk   > A0 4C 29 44 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000016B42791020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016B4277AD90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000016B427921F0, 16 bytes long.
 Data: <X6yBk           > 58 36 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016B427921A0, 16 bytes long.
 Data: <06yBk           > 30 36 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016B4278D1F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000016B42792B00, 16 bytes long.
 Data: < 6yBk           > 08 36 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016B42792BA0, 16 bytes long.
 Data: <&#224;5yBk           > E0 35 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016B42792420, 16 bytes long.
 Data: <&#184;5yBk           > B8 35 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016B427923D0, 16 bytes long.
 Data: < 5yBk           > 90 35 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016B4278B6B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000016B427929C0, 16 bytes long.
 Data: <X&#196;xBk           > 58 C4 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016B4278CEF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000016B42792010, 16 bytes long.
 Data: <0&#196;xBk           > 30 C4 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016B42792CE0, 16 bytes long.
 Data: < &#196;xBk           > 08 C4 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016B42791FC0, 16 bytes long.
 Data: <&#224;&#195;xBk           > E0 C3 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016B42792150, 16 bytes long.
 Data: <&#184;&#195;xBk           > B8 C3 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016B42792650, 16 bytes long.
 Data: < &#195;xBk           > 90 C3 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016B42792600, 16 bytes long.
 Data: <h&#195;xBk           > 68 C3 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016B4278D430, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000016B427926A0, 16 bytes long.
 Data: <@&#195;xBk           > 40 C3 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016B4278C340, 320 bytes long.
 Data: <&#160;&yBk   0&#212;xBk   > A0 26 79 42 6B 01 00 00 30 D4 78 42 6B 01 00 00 
{272} normal block at 0x0000016B42791F70, 16 bytes long.
 Data: <p5yBk           > 70 35 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016B42792AB0, 16 bytes long.
 Data: <H5yBk           > 48 35 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016B4278CB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000016B42792510, 16 bytes long.
 Data: < 5yBk           > 20 35 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016B4278C7D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000016B42792E20, 16 bytes long.
 Data: <h4yBk           > 68 34 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016B42792D30, 16 bytes long.
 Data: <@4yBk           > 40 34 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016B42792790, 16 bytes long.
 Data: < 4yBk           > 18 34 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016B42792740, 16 bytes long.
 Data: <&#240;3yBk           > F0 33 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016B42792DD0, 16 bytes long.
 Data: <&#200;3yBk           > C8 33 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016B427920B0, 16 bytes long.
 Data: <&#160;3yBk           > A0 33 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016B427926F0, 16 bytes long.
 Data: <&#240;&#180;xBk           > F0 B4 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016B4278B4F0, 40 bytes long.
 Data: <&#240;&yBk   &#208;&#174; Dk   > F0 26 79 42 6B 01 00 00 D0 AE 1A 44 6B 01 00 00 
{258} normal block at 0x0000016B427925B0, 16 bytes long.
 Data: < 3yBk           > 80 33 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016B42792970, 16 bytes long.
 Data: <X3yBk           > 58 33 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016B4278CAD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000016B427927E0, 16 bytes long.
 Data: <03yBk           > 30 33 79 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016B42793330, 992 bytes long.
 Data: <&#224;'yBk   &#208;&#202;xBk   > E0 27 79 42 6B 01 00 00 D0 CA 78 42 6B 01 00 00 
{90} normal block at 0x0000016B4278CE90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000016B42786CB0, 16 bytes long.
 Data: <@&#182;xBk           > 40 B6 78 42 6B 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000016B4278B640, 40 bytes long.
 Data: <&#176;lxBk    &#206;xBk   > B0 6C 78 42 6B 01 00 00 90 CE 78 42 6B 01 00 00 
{67} normal block at 0x0000016B42786940, 16 bytes long.
 Data: < &#234;&#154;B&#246;           > 80 EA 9A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016B42787110, 16 bytes long.
 Data: <@&#233;&#154;B&#246;           > 40 E9 9A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016B427868F0, 16 bytes long.
 Data: <&#248;W&#151;B&#246;           > F8 57 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016B42787020, 16 bytes long.
 Data: <&#216;W&#151;B&#246;           > D8 57 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016B42786710, 16 bytes long.
 Data: <P &#151;B&#246;           > 50 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016B42786C60, 16 bytes long.
 Data: <0 &#151;B&#246;           > 30 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016B42786580, 16 bytes long.
 Data: <&#224; &#151;B&#246;           > E0 02 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016B42786DF0, 16 bytes long.
 Data: <  &#151;B&#246;           > 10 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016B42786760, 16 bytes long.
 Data: <p &#151;B&#246;           > 70 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016B42786FD0, 16 bytes long.
 Data: < &#192;&#149;B&#246;           > 18 C0 95 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra