Task 38688365

Name test_482-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND9971_0
Workunit 31629720
Created 28 Oct 2026, 13:24:21 UTC
Sent 28 Oct 2026, 13:24:25 UTC
Report deadline 2 Nov 2026, 13:24:25 UTC
Received 28 Oct 2026, 13:46:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652497
Run time 20 min 55 sec
CPU time 15 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 57,419.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.32 MB
Peak swap size 13.06 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:25:17 (17680): wrapper (7.9.26016): starting
08:25:17 (17680): 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
08:25:19 (17680): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:25:19 (17680): 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\32\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\32\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
08:45:25 (17680): C:/Windows/system32/cmd.exe exited; CPU time 958.140625
08:45:25 (17680): 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: 22636475 bytes.
Dumping objects ->
{3835193} normal block at 0x0000012A94D5D5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000012A94D5CFC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000012A94D5CEE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835160} normal block at 0x0000012A94D5D260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x0000012A94D5D9D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835118} normal block at 0x0000012A969AC930, 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) : {3835105} normal block at 0x0000012A94D4CA40, 8 bytes long.
 Data: <  &#210;&#148;*   > 00 00 D2 94 2A 01 00 00 
{3833951} normal block at 0x0000012A94D4C9F0, 8 bytes long.
 Data: <@&#234;&#139;&#150;*   > 40 EA 8B 96 2A 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000012A94D4DC80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012A94D4A9C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000012A94D5E670, 16 bytes long.
 Data: < &#238;&#213;&#148;*           > 18 EE D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012A94D5DC70, 16 bytes long.
 Data: <&#240;&#237;&#213;&#148;*           > F0 ED D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012A94D5A4F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000012A94D5E0D0, 16 bytes long.
 Data: <&#200;&#237;&#213;&#148;*           > C8 ED D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012A94D5E210, 16 bytes long.
 Data: <&#160;&#237;&#213;&#148;*           > A0 ED D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012A94D5DDB0, 16 bytes long.
 Data: <x&#237;&#213;&#148;*           > 78 ED D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012A94D5E530, 16 bytes long.
 Data: <P&#237;&#213;&#148;*           > 50 ED D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012A94D59E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000012A94D5DD10, 16 bytes long.
 Data: <8&#186;&#212;&#148;*           > 38 BA D4 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012A94D5AEB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000012A94D5E8A0, 16 bytes long.
 Data: < &#186;&#212;&#148;*           > 10 BA D4 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012A94D5E2B0, 16 bytes long.
 Data: <&#232;&#185;&#212;&#148;*           > E8 B9 D4 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012A94D5DC20, 16 bytes long.
 Data: <&#192;&#185;&#212;&#148;*           > C0 B9 D4 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012A94D5E120, 16 bytes long.
 Data: < &#185;&#212;&#148;*           > 98 B9 D4 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012A94D5E080, 16 bytes long.
 Data: <p&#185;&#212;&#148;*           > 70 B9 D4 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012A94D5E440, 16 bytes long.
 Data: <H&#185;&#212;&#148;*           > 48 B9 D4 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012A94D5A010, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000012A94D5E620, 16 bytes long.
 Data: < &#185;&#212;&#148;*           > 20 B9 D4 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012A94D4B920, 320 bytes long.
 Data: < &#230;&#213;&#148;*    &#160;&#213;&#148;*   > 20 E6 D5 94 2A 01 00 00 10 A0 D5 94 2A 01 00 00 
{271} normal block at 0x0000012A94D5DB30, 16 bytes long.
 Data: <0&#237;&#213;&#148;*           > 30 ED D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012A94D5EA30, 16 bytes long.
 Data: < &#237;&#213;&#148;*           > 08 ED D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012A94D5A1F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000012A94D5E3A0, 16 bytes long.
 Data: <&#224;&#236;&#213;&#148;*           > E0 EC D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012A94D5AC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000012A94D5DB80, 16 bytes long.
 Data: <(&#236;&#213;&#148;*           > 28 EC D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012A94D5E760, 16 bytes long.
 Data: < &#236;&#213;&#148;*           > 00 EC D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012A94D5E990, 16 bytes long.
 Data: <&#216;&#235;&#213;&#148;*           > D8 EB D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012A94D5E580, 16 bytes long.
 Data: <&#176;&#235;&#213;&#148;*           > B0 EB D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012A94D5E030, 16 bytes long.
 Data: < &#235;&#213;&#148;*           > 88 EB D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012A94D5E9E0, 16 bytes long.
 Data: <`&#235;&#213;&#148;*           > 60 EB D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012A94D5E4E0, 16 bytes long.
 Data: <&#176; &#213;&#148;*           > B0 9D D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012A94D59DB0, 40 bytes long.
 Data: <&#224;&#228;&#213;&#148;*   0&#201;&#154;&#150;*   > E0 E4 D5 94 2A 01 00 00 30 C9 9A 96 2A 01 00 00 
{257} normal block at 0x0000012A94D5E940, 16 bytes long.
 Data: <@&#235;&#213;&#148;*           > 40 EB D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012A94D5E8F0, 16 bytes long.
 Data: < &#235;&#213;&#148;*           > 18 EB D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000012A94D5A490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000012A94D5E850, 16 bytes long.
 Data: <&#240;&#234;&#213;&#148;*           > F0 EA D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000012A94D5EAF0, 992 bytes long.
 Data: <P&#232;&#213;&#148;*    &#164;&#213;&#148;*   > 50 E8 D5 94 2A 01 00 00 90 A4 D5 94 2A 01 00 00 
{89} normal block at 0x0000012A94D5A430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000012A94D4C900, 16 bytes long.
 Data: <p &#213;&#148;*           > 70 98 D5 94 2A 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000012A94D59870, 40 bytes long.
 Data: < &#201;&#212;&#148;*   0&#164;&#213;&#148;*   > 00 C9 D4 94 2A 01 00 00 30 A4 D5 94 2A 01 00 00 
{66} normal block at 0x0000012A94D4D210, 16 bytes long.
 Data: < &#234;/&#232;&#246;           > 80 EA 2F E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012A94D4C360, 16 bytes long.
 Data: <@&#233;/&#232;&#246;           > 40 E9 2F E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012A94D4CA90, 16 bytes long.
 Data: <&#248;W,&#232;&#246;           > F8 57 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012A94D4D0D0, 16 bytes long.
 Data: <&#216;W,&#232;&#246;           > D8 57 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012A94D4C7C0, 16 bytes long.
 Data: <P ,&#232;&#246;           > 50 04 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012A94D4C950, 16 bytes long.
 Data: <0 ,&#232;&#246;           > 30 04 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012A94D4C400, 16 bytes long.
 Data: <&#224; ,&#232;&#246;           > E0 02 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000012A94D4C770, 16 bytes long.
 Data: <  ,&#232;&#246;           > 10 04 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000012A94D4CDB0, 16 bytes long.
 Data: <p ,&#232;&#246;           > 70 04 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000012A94D4CD60, 16 bytes long.
 Data: < &#192;*&#232;&#246;           > 18 C0 2A E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra