Task 38667250

Name test_901-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND6361_0
Workunit 31609906
Created 25 Oct 2026, 7:04:09 UTC
Sent 25 Oct 2026, 7:04:26 UTC
Report deadline 30 Oct 2026, 7:04:26 UTC
Received 25 Oct 2026, 8:59:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652808
Run time 30 min 18 sec
CPU time 26 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,847.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.16 MB
Peak swap size 5.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:30:02 (14236): wrapper (7.9.26016): starting
09:30:02 (14236): 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
09:30:03 (14236): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:30:03 (14236): 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
09:59:03 (14236): C:/Windows/system32/cmd.exe exited; CPU time 1592.156250
09:59:03 (14236): 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: 29459203 bytes.
Dumping objects ->
{3835189} normal block at 0x000001DEA214B9E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000001DEA21251B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000001DEA2125760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835156} normal block at 0x000001DEA21256F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001DEA21250D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835114} normal block at 0x000001DEA3E49130, 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) : {3835101} normal block at 0x000001DEA2120A70, 8 bytes long.
 Data: <   &#162;&#222;   > 00 00 0D A2 DE 01 00 00 
{3833953} normal block at 0x000001DEA21205C0, 8 bytes long.
 Data: < &#162; &#162;&#222;   > 10 A2 14 A2 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DEA2121440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DEA2115D30, 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 0x000001DEA2125E60, 16 bytes long.
 Data: <8&#235; &#162;&#222;           > 38 EB 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DEA21264A0, 16 bytes long.
 Data: < &#235; &#162;&#222;           > 10 EB 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DEA211F9C0, 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 0x000001DEA2126400, 16 bytes long.
 Data: <&#232;&#234; &#162;&#222;           > E8 EA 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DEA2126040, 16 bytes long.
 Data: <&#192;&#234; &#162;&#222;           > C0 EA 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DEA2126090, 16 bytes long.
 Data: < &#234; &#162;&#222;           > 98 EA 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DEA2125D70, 16 bytes long.
 Data: <p&#234; &#162;&#222;           > 70 EA 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DEA2125290, 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 0x000001DEA21261D0, 16 bytes long.
 Data: < &#185; &#162;&#222;           > 18 B9 10 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DEA211FBA0, 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 0x000001DEA2126450, 16 bytes long.
 Data: <&#240;&#184; &#162;&#222;           > F0 B8 10 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DEA21263B0, 16 bytes long.
 Data: <&#200;&#184; &#162;&#222;           > C8 B8 10 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DEA2126360, 16 bytes long.
 Data: <&#160;&#184; &#162;&#222;           > A0 B8 10 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DEA2126270, 16 bytes long.
 Data: <x&#184; &#162;&#222;           > 78 B8 10 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DEA2125870, 16 bytes long.
 Data: <P&#184; &#162;&#222;           > 50 B8 10 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DEA2125D20, 16 bytes long.
 Data: <(&#184; &#162;&#222;           > 28 B8 10 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DEA211F360, 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 0x000001DEA21258C0, 16 bytes long.
 Data: < &#184; &#162;&#222;           > 00 B8 10 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DEA210B800, 320 bytes long.
 Data: <&#192;X &#162;&#222;   `&#243; &#162;&#222;   > C0 58 12 A2 DE 01 00 00 60 F3 11 A2 DE 01 00 00 
{272} normal block at 0x000001DEA2125E10, 16 bytes long.
 Data: <P&#234; &#162;&#222;           > 50 EA 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DEA2125FF0, 16 bytes long.
 Data: <(&#234; &#162;&#222;           > 28 EA 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DEA211F720, 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 0x000001DEA2126630, 16 bytes long.
 Data: < &#234; &#162;&#222;           > 00 EA 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DEA211EEE0, 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 0x000001DEA2125A00, 16 bytes long.
 Data: <H&#233; &#162;&#222;           > 48 E9 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DEA2125CD0, 16 bytes long.
 Data: < &#233; &#162;&#222;           > 20 E9 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DEA2125C30, 16 bytes long.
 Data: <&#248;&#232; &#162;&#222;           > F8 E8 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DEA2125C80, 16 bytes long.
 Data: <&#208;&#232; &#162;&#222;           > D0 E8 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DEA2125DC0, 16 bytes long.
 Data: <&#168;&#232; &#162;&#222;           > A8 E8 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DEA21259B0, 16 bytes long.
 Data: < &#232; &#162;&#222;           > 80 E8 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DEA2125AF0, 16 bytes long.
 Data: < R &#162;&#222;           > 20 52 12 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DEA2125220, 40 bytes long.
 Data: <&#240;Z &#162;&#222;   0&#145;&#228;&#163;&#222;   > F0 5A 12 A2 DE 01 00 00 30 91 E4 A3 DE 01 00 00 
{258} normal block at 0x000001DEA2126220, 16 bytes long.
 Data: <`&#232; &#162;&#222;           > 60 E8 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DEA2126130, 16 bytes long.
 Data: <8&#232; &#162;&#222;           > 38 E8 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DEA211F960, 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 0x000001DEA2126770, 16 bytes long.
 Data: < &#232; &#162;&#222;           > 10 E8 11 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DEA211E810, 992 bytes long.
 Data: <pg &#162;&#222;   `&#249; &#162;&#222;   > 70 67 12 A2 DE 01 00 00 60 F9 11 A2 DE 01 00 00 
{90} normal block at 0x000001DEA211EDC0, 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 0x000001DEA2120660, 16 bytes long.
 Data: <&#208;&#202; &#162;&#222;           > D0 CA 10 A2 DE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001DEA210CAD0, 40 bytes long.
 Data: <`  &#162;&#222;   &#192;&#237; &#162;&#222;   > 60 06 12 A2 DE 01 00 00 C0 ED 11 A2 DE 01 00 00 
{67} normal block at 0x000001DEA21201B0, 16 bytes long.
 Data: < &#234;&#186;&#146;&#246;           > 80 EA BA 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DEA2120430, 16 bytes long.
 Data: <@&#233;&#186;&#146;&#246;           > 40 E9 BA 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DEA2120160, 16 bytes long.
 Data: <&#248;W&#183;&#146;&#246;           > F8 57 B7 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DEA2120110, 16 bytes long.
 Data: <&#216;W&#183;&#146;&#246;           > D8 57 B7 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DEA2120200, 16 bytes long.
 Data: <P &#183;&#146;&#246;           > 50 04 B7 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DEA2120750, 16 bytes long.
 Data: <0 &#183;&#146;&#246;           > 30 04 B7 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DEA21206B0, 16 bytes long.
 Data: <&#224; &#183;&#146;&#246;           > E0 02 B7 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DEA2120390, 16 bytes long.
 Data: <  &#183;&#146;&#246;           > 10 04 B7 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DEA211FCB0, 16 bytes long.
 Data: <p &#183;&#146;&#246;           > 70 04 B7 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DEA2120340, 16 bytes long.
 Data: < &#192;&#181;&#146;&#246;           > 18 C0 B5 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra