Task 38652273

Name test_126-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND6041_1
Workunit 31596328
Created 24 Oct 2026, 3:34:25 UTC
Sent 24 Oct 2026, 3:38:48 UTC
Report deadline 29 Oct 2026, 3:38:48 UTC
Received 24 Oct 2026, 6:27:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631047
Run time 2 hours 17 min 22 sec
CPU time 1 hours 41 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,933.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.31 MB
Peak swap size 9.21 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:09:13 (17112): wrapper (7.9.26016): starting
13:09:13 (17112): 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
13:09:21 (17112): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:09:21 (17112): 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
15:24:02 (17112): C:/Windows/system32/cmd.exe exited; CPU time 6091.125000
15:24:02 (17112): 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: 107348975 bytes.
Dumping objects ->
{3835555} normal block at 0x000001D7B0EA4670, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001D7B0EA46E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x000001D7B0EA4600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835522} normal block at 0x000001D7B0EA44B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835511} normal block at 0x000001D7B0EA4BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835480} normal block at 0x000001D7B2FD71B0, 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) : {3835467} normal block at 0x000001D7B0E9EAA0, 8 bytes long.
 Data: <  G&#177;&#215;   > 00 00 47 B1 D7 01 00 00 
{3834045} normal block at 0x000001D7B0E9E780, 8 bytes long.
 Data: <&#176;  &#178;&#215;   > B0 E8 EE B2 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D7B0EA0660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D7B0E95690, 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 0x000001D7B0EA5AF0, 16 bytes long.
 Data: <Xa &#176;&#215;           > 58 61 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D7B0EA5640, 16 bytes long.
 Data: <0a &#176;&#215;           > 30 61 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D7B0E9FBF0, 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 0x000001D7B0EA51E0, 16 bytes long.
 Data: < a &#176;&#215;           > 08 61 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D7B0EA5550, 16 bytes long.
 Data: < ` &#176;&#215;           > E0 60 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D7B0EA5190, 16 bytes long.
 Data: <&#184;` &#176;&#215;           > B8 60 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D7B0EA52D0, 16 bytes long.
 Data: < ` &#176;&#215;           > 90 60 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D7B0EA48A0, 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 0x000001D7B0EA50F0, 16 bytes long.
 Data: <   &#176;&#215;           > E8 E9 E8 B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D7B0E9F230, 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 0x000001D7B0EA5820, 16 bytes long.
 Data: <&#192;  &#176;&#215;           > C0 E9 E8 B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D7B0EA5960, 16 bytes long.
 Data: <   &#176;&#215;           > 98 E9 E8 B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D7B0EA55F0, 16 bytes long.
 Data: <p  &#176;&#215;           > 70 E9 E8 B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D7B0EA5C30, 16 bytes long.
 Data: <H  &#176;&#215;           > 48 E9 E8 B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D7B0EA55A0, 16 bytes long.
 Data: <   &#176;&#215;           > 20 E9 E8 B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D7B0EA5A00, 16 bytes long.
 Data: <   &#176;&#215;           > F8 E8 E8 B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D7B0E9F710, 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 0x000001D7B0EA4EC0, 16 bytes long.
 Data: <&#208;  &#176;&#215;           > D0 E8 E8 B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D7B0E8E8D0, 320 bytes long.
 Data: <&#192;N &#176;&#215;      &#176;&#215;   > C0 4E EA B0 D7 01 00 00 10 F7 E9 B0 D7 01 00 00 
{273} normal block at 0x000001D7B0EA4F10, 16 bytes long.
 Data: <p` &#176;&#215;           > 70 60 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D7B0EA5500, 16 bytes long.
 Data: <H` &#176;&#215;           > 48 60 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D7B0E9F5F0, 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 0x000001D7B0EA54B0, 16 bytes long.
 Data: < ` &#176;&#215;           > 20 60 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D7B0E9F530, 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 0x000001D7B0EA5B40, 16 bytes long.
 Data: <h_ &#176;&#215;           > 68 5F EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D7B0EA5AA0, 16 bytes long.
 Data: <@_ &#176;&#215;           > 40 5F EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D7B0EA5410, 16 bytes long.
 Data: < _ &#176;&#215;           > 18 5F EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D7B0EA5B90, 16 bytes long.
 Data: < ^ &#176;&#215;           > F0 5E EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7B0EA50A0, 16 bytes long.
 Data: <&#200;^ &#176;&#215;           > C8 5E EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D7B0EA5460, 16 bytes long.
 Data: < ^ &#176;&#215;           > A0 5E EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D7B0EA5280, 16 bytes long.
 Data: <0H &#176;&#215;           > 30 48 EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D7B0EA4830, 40 bytes long.
 Data: < R &#176;&#215;   &#176;q &#178;&#215;   > 80 52 EA B0 D7 01 00 00 B0 71 FD B2 D7 01 00 00 
{259} normal block at 0x000001D7B0EA5050, 16 bytes long.
 Data: < ^ &#176;&#215;           > 80 5E EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D7B0EA5140, 16 bytes long.
 Data: <X^ &#176;&#215;           > 58 5E EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D7B0E9F890, 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 0x000001D7B0EA5CD0, 16 bytes long.
 Data: <0^ &#176;&#215;           > 30 5E EA B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D7B0EA5E30, 992 bytes long.
 Data: <&#208;\ &#176;&#215;      &#176;&#215;   > D0 5C EA B0 D7 01 00 00 90 F8 E9 B0 D7 01 00 00 
{91} normal block at 0x000001D7B0E9FD10, 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 0x000001D7B0E9ED70, 16 bytes long.
 Data: < &#199; &#176;&#215;           > E0 C7 E8 B0 D7 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D7B0E8C7E0, 40 bytes long.
 Data: <p  &#176;&#215;      &#176;&#215;   > 70 ED E9 B0 D7 01 00 00 10 FD E9 B0 D7 01 00 00 
{66} normal block at 0x000001D7B0E9E960, 16 bytes long.
 Data: <                > 80 EA 01 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D7B0E9E460, 16 bytes long.
 Data: <@               > 40 E9 01 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D7B0E9EC80, 16 bytes long.
 Data: < W              > F8 57 FE FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D7B0E9E6E0, 16 bytes long.
 Data: <&#216;W              > D8 57 FE FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D7B0E9E4B0, 16 bytes long.
 Data: <P               > 50 04 FE FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D7B0E9E410, 16 bytes long.
 Data: <0               > 30 04 FE FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D7B0E9EC30, 16 bytes long.
 Data: <                > E0 02 FE FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D7B0E9E870, 16 bytes long.
 Data: <                > 10 04 FE FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D7B0E9EB40, 16 bytes long.
 Data: <p               > 70 04 FE FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D7B0E9E050, 16 bytes long.
 Data: < &#192;              > 18 C0 FC FA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra