Task 38664802

Name test_812-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND2375_0
Workunit 31607927
Created 25 Oct 2026, 0:11:45 UTC
Sent 25 Oct 2026, 0:13:07 UTC
Report deadline 30 Oct 2026, 0:13:07 UTC
Received 25 Oct 2026, 2:27:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628942
Run time 1 hours 3 min 15 sec
CPU time 42 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,879.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.07 MB
Peak swap size 2.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:23:17 (8148): wrapper (7.9.26016): starting
22:23:17 (8148): 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
22:23:38 (8148): Library/usr/bin/tar.exe exited; CPU time 0.093750
22:23:38 (8148): 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\2\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\2\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
23:26:39 (8148): C:/Windows/system32/cmd.exe exited; CPU time 2567.109375
23:26:39 (8148): 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: 47411237 bytes.
Dumping objects ->
{3835273} normal block at 0x000001FF95C47A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001FF95C47FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001FF95C48480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x000001FF95C47F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001FF93FE1560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000001FF95BEC3D0, 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) : {3835185} normal block at 0x000001FF93FDAAC0, 8 bytes long.
 Data: <  &#175;&#149;&#255;   > 00 00 AF 95 FF 01 00 00 
{3833957} normal block at 0x000001FF93FDB8D0, 8 bytes long.
 Data: <&#208;&#255;&#252;&#147;&#255;   > D0 FF FC 93 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FF93FCF1A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FF93FCDB40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001FF93FE4350, 16 bytes long.
 Data: <xR&#254;&#147;&#255;           > 78 52 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF93FE4DF0, 16 bytes long.
 Data: <PR&#254;&#147;&#255;           > 50 52 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF93FDCEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001FF93FE4300, 16 bytes long.
 Data: <(R&#254;&#147;&#255;           > 28 52 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF93FE42B0, 16 bytes long.
 Data: < R&#254;&#147;&#255;           > 00 52 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF93FE4490, 16 bytes long.
 Data: <&#216;Q&#254;&#147;&#255;           > D8 51 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF93FE4210, 16 bytes long.
 Data: <&#176;Q&#254;&#147;&#255;           > B0 51 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF93FE1800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001FF93FE4DA0, 16 bytes long.
 Data: < &#180;&#252;&#147;&#255;           > 08 B4 FC 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF93FDDC00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001FF93FE4AD0, 16 bytes long.
 Data: <&#224;&#179;&#252;&#147;&#255;           > E0 B3 FC 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF93FE45D0, 16 bytes long.
 Data: <&#184;&#179;&#252;&#147;&#255;           > B8 B3 FC 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF93FE41C0, 16 bytes long.
 Data: < &#179;&#252;&#147;&#255;           > 90 B3 FC 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FF93FE4A30, 16 bytes long.
 Data: <h&#179;&#252;&#147;&#255;           > 68 B3 FC 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF93FE4120, 16 bytes long.
 Data: <@&#179;&#252;&#147;&#255;           > 40 B3 FC 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF93FE4670, 16 bytes long.
 Data: < &#179;&#252;&#147;&#255;           > 18 B3 FC 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FF93FDD600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001FF93FE4800, 16 bytes long.
 Data: <&#240;&#178;&#252;&#147;&#255;           > F0 B2 FC 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FF93FCB2F0, 320 bytes long.
 Data: < H&#254;&#147;&#255;    &#214;&#253;&#147;&#255;   > 00 48 FE 93 FF 01 00 00 00 D6 FD 93 FF 01 00 00 
{274} normal block at 0x000001FF93FE40D0, 16 bytes long.
 Data: < Q&#254;&#147;&#255;           > 90 51 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF93FE4080, 16 bytes long.
 Data: <hQ&#254;&#147;&#255;           > 68 51 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF93FDD120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001FF93FE4030, 16 bytes long.
 Data: <@Q&#254;&#147;&#255;           > 40 51 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF93FDD5A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001FF93FE4D50, 16 bytes long.
 Data: < P&#254;&#147;&#255;           > 88 50 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF93FE3FE0, 16 bytes long.
 Data: <`P&#254;&#147;&#255;           > 60 50 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF93FE4EE0, 16 bytes long.
 Data: <8P&#254;&#147;&#255;           > 38 50 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FF93FE43A0, 16 bytes long.
 Data: < P&#254;&#147;&#255;           > 10 50 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF93FE4940, 16 bytes long.
 Data: <&#232;O&#254;&#147;&#255;           > E8 4F FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF93FE4E90, 16 bytes long.
 Data: <&#192;O&#254;&#147;&#255;           > C0 4F FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF93FE4CB0, 16 bytes long.
 Data: <&#240; &#254;&#147;&#255;           > F0 14 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF93FE14F0, 40 bytes long.
 Data: <&#176;L&#254;&#147;&#255;   &#208;&#195;&#190;&#149;&#255;   > B0 4C FE 93 FF 01 00 00 D0 C3 BE 95 FF 01 00 00 
{260} normal block at 0x000001FF93FE4C10, 16 bytes long.
 Data: <&#160;O&#254;&#147;&#255;           > A0 4F FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FF93FE4A80, 16 bytes long.
 Data: <xO&#254;&#147;&#255;           > 78 4F FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FF93FDD1E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001FF93FE4710, 16 bytes long.
 Data: <PO&#254;&#147;&#255;           > 50 4F FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FF93FE4F50, 992 bytes long.
 Data: < G&#254;&#147;&#255;   &#224;&#209;&#253;&#147;&#255;   > 10 47 FE 93 FF 01 00 00 E0 D1 FD 93 FF 01 00 00 
{92} normal block at 0x000001FF93FDD0C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001FF93FDB510, 16 bytes long.
 Data: <  &#254;&#147;&#255;           > 20 17 FE 93 FF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FF93FE1720, 40 bytes long.
 Data: < &#181;&#253;&#147;&#255;   &#192;&#208;&#253;&#147;&#255;   > 10 B5 FD 93 FF 01 00 00 C0 D0 FD 93 FF 01 00 00 
{69} normal block at 0x000001FF93FDB830, 16 bytes long.
 Data: < &#234;&#179;&#249;&#246;           > 80 EA B3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF93FDB470, 16 bytes long.
 Data: <@&#233;&#179;&#249;&#246;           > 40 E9 B3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF93FDB5B0, 16 bytes long.
 Data: <&#248;W&#176;&#249;&#246;           > F8 57 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF93FDAF20, 16 bytes long.
 Data: <&#216;W&#176;&#249;&#246;           > D8 57 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF93FDB380, 16 bytes long.
 Data: <P &#176;&#249;&#246;           > 50 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF93FDB600, 16 bytes long.
 Data: <0 &#176;&#249;&#246;           > 30 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF93FDB1A0, 16 bytes long.
 Data: <&#224; &#176;&#249;&#246;           > E0 02 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FF93FDB560, 16 bytes long.
 Data: <  &#176;&#249;&#246;           > 10 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FF93FDACF0, 16 bytes long.
 Data: <p &#176;&#249;&#246;           > 70 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FF93FDB7E0, 16 bytes long.
 Data: < &#192;&#174;&#249;&#246;           > 18 C0 AE F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra