Task 38687320

Name test_387-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND2858_0
Workunit 31628713
Created 28 Oct 2026, 7:09:03 UTC
Sent 28 Oct 2026, 7:09:08 UTC
Report deadline 2 Nov 2026, 7:09:08 UTC
Received 28 Oct 2026, 10:17:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653795
Run time 1 hours 3 min 24 sec
CPU time 1 hours 0 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,071.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.32 MB
Peak swap size 3.77 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:14:18 (13136): wrapper (7.9.26016): starting
04:14:18 (13136): 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
04:14:19 (13136): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:14:19 (13136): 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\8\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\8\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
05:16:51 (13136): C:/Windows/system32/cmd.exe exited; CPU time 3637.515625
05:16:51 (13136): 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: 45394633 bytes.
Dumping objects ->
{3835176} normal block at 0x000001C2AD1C62E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001C2AD1C6580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000001C2AD1C5DA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835143} normal block at 0x000001C2AD1C6510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x000001C2AD1C5B70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835101} normal block at 0x000001C2AECC34C0, 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) : {3835088} normal block at 0x000001C2AD1975C0, 8 bytes long.
 Data: <  &#167;&#174;&#194;   > 00 00 A7 AE C2 01 00 00 
{3833945} normal block at 0x000001C2AD196C10, 8 bytes long.
 Data: < &#165; &#173;&#194;   > 90 A5 18 AD C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C2AD1A1450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C2AD185BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001C2AD1A2E90, 16 bytes long.
 Data: <H5 &#173;&#194;           > 48 35 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C2AD1A30C0, 16 bytes long.
 Data: < 5 &#173;&#194;           > 20 35 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C2AD19CF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001C2AD1A2940, 16 bytes long.
 Data: <&#248;4 &#173;&#194;           > F8 34 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C2AD1A2440, 16 bytes long.
 Data: <&#208;4 &#173;&#194;           > D0 34 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C2AD1A2E40, 16 bytes long.
 Data: <&#168;4 &#173;&#194;           > A8 34 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C2AD1A3020, 16 bytes long.
 Data: < 4 &#173;&#194;           > 80 34 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C2AD19B9B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001C2AD1A2D50, 16 bytes long.
 Data: <X[ &#173;&#194;           > 58 5B 18 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C2AD19CB50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001C2AD1A2260, 16 bytes long.
 Data: <0[ &#173;&#194;           > 30 5B 18 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C2AD1A2D00, 16 bytes long.
 Data: < [ &#173;&#194;           > 08 5B 18 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C2AD1A28A0, 16 bytes long.
 Data: <&#224;Z &#173;&#194;           > E0 5A 18 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C2AD1A3160, 16 bytes long.
 Data: <&#184;Z &#173;&#194;           > B8 5A 18 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C2AD1A2C60, 16 bytes long.
 Data: < Z &#173;&#194;           > 90 5A 18 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C2AD1A2C10, 16 bytes long.
 Data: <hZ &#173;&#194;           > 68 5A 18 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C2AD19D450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001C2AD1A2CB0, 16 bytes long.
 Data: <@Z &#173;&#194;           > 40 5A 18 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C2AD185A40, 320 bytes long.
 Data: <&#176;, &#173;&#194;   P&#212; &#173;&#194;   > B0 2C 1A AD C2 01 00 00 50 D4 19 AD C2 01 00 00 
{268} normal block at 0x000001C2AD1A3070, 16 bytes long.
 Data: <`4 &#173;&#194;           > 60 34 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C2AD1A2BC0, 16 bytes long.
 Data: <84 &#173;&#194;           > 38 34 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C2AD19D570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001C2AD1A24E0, 16 bytes long.
 Data: < 4 &#173;&#194;           > 10 34 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C2AD19DA50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001C2AD1A2DF0, 16 bytes long.
 Data: <X3 &#173;&#194;           > 58 33 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C2AD1A2B70, 16 bytes long.
 Data: <03 &#173;&#194;           > 30 33 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C2AD1A31B0, 16 bytes long.
 Data: < 3 &#173;&#194;           > 08 33 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C2AD1A2990, 16 bytes long.
 Data: <&#224;2 &#173;&#194;           > E0 32 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C2AD1A2FD0, 16 bytes long.
 Data: <&#184;2 &#173;&#194;           > B8 32 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C2AD1A2F80, 16 bytes long.
 Data: < 2 &#173;&#194;           > 90 32 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C2AD1A2A80, 16 bytes long.
 Data: < &#190; &#173;&#194;           > 80 BE 19 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C2AD19BE80, 40 bytes long.
 Data: < * &#173;&#194;   &#192;4&#204;&#174;&#194;   > 80 2A 1A AD C2 01 00 00 C0 34 CC AE C2 01 00 00 
{254} normal block at 0x000001C2AD1A27B0, 16 bytes long.
 Data: <p2 &#173;&#194;           > 70 32 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C2AD1A2800, 16 bytes long.
 Data: <H2 &#173;&#194;           > 48 32 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C2AD19D030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001C2AD1A2B20, 16 bytes long.
 Data: < 2 &#173;&#194;           > 20 32 1A AD C2 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C2AD1A3220, 992 bytes long.
 Data: < + &#173;&#194;   0&#208; &#173;&#194;   > 20 2B 1A AD C2 01 00 00 30 D0 19 AD C2 01 00 00 
{86} normal block at 0x000001C2AD19D750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001C2AD196A30, 16 bytes long.
 Data: <&#240;&#190; &#173;&#194;           > F0 BE 19 AD C2 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C2AD19BEF0, 40 bytes long.
 Data: <0j &#173;&#194;   P&#215; &#173;&#194;   > 30 6A 19 AD C2 01 00 00 50 D7 19 AD C2 01 00 00 
{63} normal block at 0x000001C2AD1971B0, 16 bytes long.
 Data: < &#234; U&#246;           > 80 EA 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C2AD197480, 16 bytes long.
 Data: <@&#233; U&#246;           > 40 E9 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C2AD196A80, 16 bytes long.
 Data: <&#248;W&#253;T&#246;           > F8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C2AD196BC0, 16 bytes long.
 Data: <&#216;W&#253;T&#246;           > D8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C2AD197340, 16 bytes long.
 Data: <P &#253;T&#246;           > 50 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C2AD197250, 16 bytes long.
 Data: <0 &#253;T&#246;           > 30 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C2AD196DF0, 16 bytes long.
 Data: <&#224; &#253;T&#246;           > E0 02 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C2AD197200, 16 bytes long.
 Data: <  &#253;T&#246;           > 10 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C2AD197160, 16 bytes long.
 Data: <p &#253;T&#246;           > 70 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C2AD1972A0, 16 bytes long.
 Data: < &#192;&#251;T&#246;           > 18 C0 FB 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra