Task 38682424

Name test_361-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND9965_0
Workunit 31624038
Created 27 Oct 2026, 7:45:21 UTC
Sent 27 Oct 2026, 7:45:24 UTC
Report deadline 1 Nov 2026, 7:45:24 UTC
Received 27 Oct 2026, 8:12:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627058
Run time 26 min 37 sec
CPU time 24 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,795.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.94 MB
Peak swap size 12.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:45:28 (12216): wrapper (7.9.26016): starting
08:45:28 (12216): 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
08:45:30 (12216): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:45:30 (12216): 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\64\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\64\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: Exiting with failure status due to previous errors
09:11:22 (12216): C:/Windows/system32/cmd.exe exited; CPU time 1481.015625
09:11:22 (12216): 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: 36663443 bytes.
Dumping objects ->
{3835524} normal block at 0x00000269A5FDAE90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x00000269A5FDAF70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x00000269A4255220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x00000269A4255300, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x00000269A4255450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x00000269A5FC9A30, 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) : {3835436} normal block at 0x00000269A424E3C0, 8 bytes long.
 Data: <   &#164;i   > 00 00 1E A4 69 02 00 00 
{3833967} normal block at 0x00000269A424DE20, 8 bytes long.
 Data: < G%&#164;i   > 10 47 25 A4 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000269A4251810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000269A4246910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000269A4255BE0, 16 bytes long.
 Data: <&#248;m%&#164;i           > F8 6D 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000269A42566D0, 16 bytes long.
 Data: <&#208;m%&#164;i           > D0 6D 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000269A424FFE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000269A4256040, 16 bytes long.
 Data: <&#168;m%&#164;i           > A8 6D 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000269A4256220, 16 bytes long.
 Data: < m%&#164;i           > 80 6D 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000269A4256810, 16 bytes long.
 Data: <Xm%&#164;i           > 58 6D 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000269A4255F00, 16 bytes long.
 Data: <0m%&#164;i           > 30 6D 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000269A4254E30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000269A4256630, 16 bytes long.
 Data: <x&#241;$&#164;i           > 78 F1 24 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000269A424FB60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000269A4255B90, 16 bytes long.
 Data: <P&#241;$&#164;i           > 50 F1 24 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000269A4255FF0, 16 bytes long.
 Data: <(&#241;$&#164;i           > 28 F1 24 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000269A4256130, 16 bytes long.
 Data: < &#241;$&#164;i           > 00 F1 24 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000269A42564A0, 16 bytes long.
 Data: <&#216;&#240;$&#164;i           > D8 F0 24 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000269A4255AF0, 16 bytes long.
 Data: <&#176;&#240;$&#164;i           > B0 F0 24 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000269A4255FA0, 16 bytes long.
 Data: < &#240;$&#164;i           > 88 F0 24 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000269A424FAA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000269A42568B0, 16 bytes long.
 Data: <`&#240;$&#164;i           > 60 F0 24 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000269A424F060, 320 bytes long.
 Data: <&#176;h%&#164;i   &#160;&#250;$&#164;i   > B0 68 25 A4 69 02 00 00 A0 FA 24 A4 69 02 00 00 
{279} normal block at 0x00000269A4256590, 16 bytes long.
 Data: < m%&#164;i           > 10 6D 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000269A4255D20, 16 bytes long.
 Data: <&#232;l%&#164;i           > E8 6C 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000269A424FC80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000269A4256540, 16 bytes long.
 Data: <&#192;l%&#164;i           > C0 6C 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000269A424F680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000269A4255E10, 16 bytes long.
 Data: < l%&#164;i           > 08 6C 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000269A4256360, 16 bytes long.
 Data: <&#224;k%&#164;i           > E0 6B 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000269A42561D0, 16 bytes long.
 Data: <&#184;k%&#164;i           > B8 6B 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000269A42565E0, 16 bytes long.
 Data: < k%&#164;i           > 90 6B 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000269A4255EB0, 16 bytes long.
 Data: <hk%&#164;i           > 68 6B 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000269A4255CD0, 16 bytes long.
 Data: <@k%&#164;i           > 40 6B 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000269A42567C0, 16 bytes long.
 Data: <&#224;S%&#164;i           > E0 53 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000269A42553E0, 40 bytes long.
 Data: <&#192;g%&#164;i   0&#154;&#252;&#165;i   > C0 67 25 A4 69 02 00 00 30 9A FC A5 69 02 00 00 
{265} normal block at 0x00000269A4256090, 16 bytes long.
 Data: < k%&#164;i           > 20 6B 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000269A42562C0, 16 bytes long.
 Data: <&#248;j%&#164;i           > F8 6A 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000269A424FF80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000269A4256270, 16 bytes long.
 Data: <&#208;j%&#164;i           > D0 6A 25 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000269A4256AD0, 992 bytes long.
 Data: <pb%&#164;i    &#255;$&#164;i   > 70 62 25 A4 69 02 00 00 80 FF 24 A4 69 02 00 00 
{97} normal block at 0x00000269A424F5C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000269A424DB00, 16 bytes long.
 Data: <&#176;&#223;#&#164;i           > B0 DF 23 A4 69 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000269A423DFB0, 40 bytes long.
 Data: < &#219;$&#164;i   &#192;&#245;$&#164;i   > 00 DB 24 A4 69 02 00 00 C0 F5 24 A4 69 02 00 00 
{74} normal block at 0x00000269A424D970, 16 bytes long.
 Data: < &#234;&#236; &#246;           > 80 EA EC 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000269A424D790, 16 bytes long.
 Data: <@&#233;&#236; &#246;           > 40 E9 EC 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000269A424D8D0, 16 bytes long.
 Data: <&#248;W&#233; &#246;           > F8 57 E9 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000269A424D740, 16 bytes long.
 Data: <&#216;W&#233; &#246;           > D8 57 E9 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000269A424E500, 16 bytes long.
 Data: <P &#233; &#246;           > 50 04 E9 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000269A424DBF0, 16 bytes long.
 Data: <0 &#233; &#246;           > 30 04 E9 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000269A424E5A0, 16 bytes long.
 Data: <&#224; &#233; &#246;           > E0 02 E9 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000269A424D9C0, 16 bytes long.
 Data: <  &#233; &#246;           > 10 04 E9 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000269A424DD30, 16 bytes long.
 Data: <p &#233; &#246;           > 70 04 E9 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000269A424DA10, 16 bytes long.
 Data: < &#192;&#231; &#246;           > 18 C0 E7 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra