Task 38673047

Name test_830-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND2178_0
Workunit 31615153
Created 26 Oct 2026, 1:17:51 UTC
Sent 26 Oct 2026, 1:17:57 UTC
Report deadline 31 Oct 2026, 1:17:57 UTC
Received 26 Oct 2026, 1:39:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641471
Run time 20 min 6 sec
CPU time 18 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.74 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:19:04 (18280): wrapper (7.9.26016): starting
01:19:04 (18280): 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
01:19:05 (18280): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:19:05 (18280): 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
01:38:24 (18280): C:/Windows/system32/cmd.exe exited; CPU time 1106.375000
01:38:24 (18280): 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: 20103381 bytes.
Dumping objects ->
{3835253} normal block at 0x000001B312F2BD90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001B312F04AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001B312F04D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x000001B312F04790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001B312F049C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x000001B314CF6420, 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) : {3835165} normal block at 0x000001B312F00590, 8 bytes long.
 Data: <  [ &#179;   > 00 00 5B 13 B3 01 00 00 
{3833961} normal block at 0x000001B312EFF820, 8 bytes long.
 Data: <p7&#213; &#179;   > 70 37 D5 14 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B312F01410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B312EEF300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001B312F06540, 16 bytes long.
 Data: < U&#240; &#179;           > 98 55 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B312F06630, 16 bytes long.
 Data: <pU&#240; &#179;           > 70 55 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B312EFEFB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001B312F05870, 16 bytes long.
 Data: <HU&#240; &#179;           > 48 55 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B312F05D70, 16 bytes long.
 Data: < U&#240; &#179;           > 20 55 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B312F059B0, 16 bytes long.
 Data: <&#248;T&#240; &#179;           > F8 54 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B312F05F00, 16 bytes long.
 Data: <&#208;T&#240; &#179;           > D0 54 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B312F04BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001B312F05D20, 16 bytes long.
 Data: < &#142;&#239; &#179;           > 08 8E EF 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B312EFEF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001B312F05DC0, 16 bytes long.
 Data: <&#224; &#239; &#179;           > E0 8D EF 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B312F062C0, 16 bytes long.
 Data: <&#184; &#239; &#179;           > B8 8D EF 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B312F05B90, 16 bytes long.
 Data: <  &#239; &#179;           > 90 8D EF 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B312F056E0, 16 bytes long.
 Data: <h &#239; &#179;           > 68 8D EF 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B312F05CD0, 16 bytes long.
 Data: <@ &#239; &#179;           > 40 8D EF 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B312F06180, 16 bytes long.
 Data: <  &#239; &#179;           > 18 8D EF 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B312EFF130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001B312F06450, 16 bytes long.
 Data: <&#240;&#140;&#239; &#179;           > F0 8C EF 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B312EF8CF0, 320 bytes long.
 Data: <Pd&#240; &#179;   0&#241;&#239; &#179;   > 50 64 F0 12 B3 01 00 00 30 F1 EF 12 B3 01 00 00 
{276} normal block at 0x000001B312F058C0, 16 bytes long.
 Data: <&#176;T&#240; &#179;           > B0 54 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B312F05EB0, 16 bytes long.
 Data: < T&#240; &#179;           > 88 54 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B312EFF3D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001B312F06400, 16 bytes long.
 Data: <`T&#240; &#179;           > 60 54 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B312EFF370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001B312F05E60, 16 bytes long.
 Data: <&#168;S&#240; &#179;           > A8 53 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B312F05E10, 16 bytes long.
 Data: < S&#240; &#179;           > 80 53 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B312F06270, 16 bytes long.
 Data: <XS&#240; &#179;           > 58 53 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B312F05F50, 16 bytes long.
 Data: <0S&#240; &#179;           > 30 53 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B312EFF960, 16 bytes long.
 Data: < S&#240; &#179;           > 08 53 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B312EFF910, 16 bytes long.
 Data: <&#224;R&#240; &#179;           > E0 52 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B312EFF8C0, 16 bytes long.
 Data: < G&#240; &#179;           > 20 47 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B312F04720, 40 bytes long.
 Data: <&#192;&#248;&#239; &#179;    d&#207; &#179;   > C0 F8 EF 12 B3 01 00 00 20 64 CF 14 B3 01 00 00 
{262} normal block at 0x000001B312F004A0, 16 bytes long.
 Data: <&#192;R&#240; &#179;           > C0 52 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B312EFF870, 16 bytes long.
 Data: < R&#240; &#179;           > 98 52 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B312EFF550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001B312EFFBE0, 16 bytes long.
 Data: <pR&#240; &#179;           > 70 52 F0 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B312F05270, 992 bytes long.
 Data: <&#224;&#251;&#239; &#179;   P&#245;&#239; &#179;   > E0 FB EF 12 B3 01 00 00 50 F5 EF 12 B3 01 00 00 
{94} normal block at 0x000001B312EFED70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001B312EFFA00, 16 bytes long.
 Data: <@&#195;&#238; &#179;           > 40 C3 EE 12 B3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B312EEC340, 40 bytes long.
 Data: < &#250;&#239; &#179;   p&#237;&#239; &#179;   > 00 FA EF 12 B3 01 00 00 70 ED EF 12 B3 01 00 00 
{71} normal block at 0x000001B312EFFDC0, 16 bytes long.
 Data: < &#234;fP&#247;           > 80 EA 66 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B312F00400, 16 bytes long.
 Data: <@&#233;fP&#247;           > 40 E9 66 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B312EFFD70, 16 bytes long.
 Data: <&#248;WcP&#247;           > F8 57 63 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B312EFFAA0, 16 bytes long.
 Data: <&#216;WcP&#247;           > D8 57 63 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B312EFFAF0, 16 bytes long.
 Data: <P cP&#247;           > 50 04 63 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B312F006D0, 16 bytes long.
 Data: <0 cP&#247;           > 30 04 63 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B312F00630, 16 bytes long.
 Data: <&#224; cP&#247;           > E0 02 63 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B312EFFEB0, 16 bytes long.
 Data: <  cP&#247;           > 10 04 63 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B312EFFCD0, 16 bytes long.
 Data: <p cP&#247;           > 70 04 63 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B312F00310, 16 bytes long.
 Data: < &#192;aP&#247;           > 18 C0 61 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra