Task 38667188

Name test_546-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND0521_0
Workunit 31609852
Created 25 Oct 2026, 6:43:59 UTC
Sent 25 Oct 2026, 6:44:03 UTC
Report deadline 30 Oct 2026, 6:44:03 UTC
Received 25 Oct 2026, 10:18:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648153
Run time 1 hours 3 min 47 sec
CPU time 55 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.48 MB
Peak swap size 6.86 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:17:09 (34504): wrapper (7.9.26016): starting
04:17:09 (34504): 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
04:17:13 (34504): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:17:13 (34504): 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
05:18:11 (34504): C:/Windows/system32/cmd.exe exited; CPU time 3330.515625
05:18:11 (34504): 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: 94437201 bytes.
Dumping objects ->
{3835249} normal block at 0x000001CDB1F37220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001CDB1F37290, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001CDB1F37300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000001CDB1F371B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001CDB1F37530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000001CDB1DE16D0, 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) : {3835161} normal block at 0x000001CDB017CA60, 8 bytes long.
 Data: <  t&#176;&#205;   > 00 00 74 B0 CD 01 00 00 
{3833977} normal block at 0x000001CDB017D370, 8 bytes long.
 Data: < v&#243;&#177;&#205;   > 10 76 F3 B1 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001CDB0182E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001CDB0178D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001CDB0189150, 16 bytes long.
 Data: <&#232;&#148; &#176;&#205;           > E8 94 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001CDB0188CF0, 16 bytes long.
 Data: <&#192;&#148; &#176;&#205;           > C0 94 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001CDB0181260, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001CDB0188480, 16 bytes long.
 Data: < &#148; &#176;&#205;           > 98 94 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CDB0188D90, 16 bytes long.
 Data: <p&#148; &#176;&#205;           > 70 94 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CDB0188750, 16 bytes long.
 Data: <H&#148; &#176;&#205;           > 48 94 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CDB0188A70, 16 bytes long.
 Data: < &#148; &#176;&#205;           > 20 94 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CDB0186C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001CDB01888E0, 16 bytes long.
 Data: <X&#181; &#176;&#205;           > 58 B5 17 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CDB0181080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001CDB01889D0, 16 bytes long.
 Data: <0&#181; &#176;&#205;           > 30 B5 17 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CDB01887F0, 16 bytes long.
 Data: < &#181; &#176;&#205;           > 08 B5 17 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CDB0188890, 16 bytes long.
 Data: <&#224;&#180; &#176;&#205;           > E0 B4 17 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CDB0188C50, 16 bytes long.
 Data: <&#184;&#180; &#176;&#205;           > B8 B4 17 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CDB01887A0, 16 bytes long.
 Data: < &#180; &#176;&#205;           > 90 B4 17 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CDB0188570, 16 bytes long.
 Data: <h&#180; &#176;&#205;           > 68 B4 17 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CDB01814A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000001CDB0188340, 16 bytes long.
 Data: <@&#180; &#176;&#205;           > 40 B4 17 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CDB017B440, 320 bytes long.
 Data: <@&#131; &#176;&#205;   &#160;  &#176;&#205;   > 40 83 18 B0 CD 01 00 00 A0 14 18 B0 CD 01 00 00 
{284} normal block at 0x000001CDB0188980, 16 bytes long.
 Data: < &#148; &#176;&#205;           > 00 94 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CDB0188DE0, 16 bytes long.
 Data: <&#216;&#147; &#176;&#205;           > D8 93 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CDB01808A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001CDB0188A20, 16 bytes long.
 Data: <&#176;&#147; &#176;&#205;           > B0 93 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CDB0181140, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001CDB01885C0, 16 bytes long.
 Data: <&#248;&#146; &#176;&#205;           > F8 92 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CDB0188610, 16 bytes long.
 Data: <&#208;&#146; &#176;&#205;           > D0 92 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CDB01884D0, 16 bytes long.
 Data: <&#168;&#146; &#176;&#205;           > A8 92 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CDB0188F20, 16 bytes long.
 Data: < &#146; &#176;&#205;           > 80 92 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CDB0188700, 16 bytes long.
 Data: <X&#146; &#176;&#205;           > 58 92 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CDB0188660, 16 bytes long.
 Data: <0&#146; &#176;&#205;           > 30 92 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CDB01890B0, 16 bytes long.
 Data: <&#208;h &#176;&#205;           > D0 68 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CDB01868D0, 40 bytes long.
 Data: <&#176;  &#176;&#205;   &#208; &#222;&#177;&#205;   > B0 90 18 B0 CD 01 00 00 D0 16 DE B1 CD 01 00 00 
{270} normal block at 0x000001CDB0188840, 16 bytes long.
 Data: < &#146; &#176;&#205;           > 10 92 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CDB0188B60, 16 bytes long.
 Data: <&#232;&#145; &#176;&#205;           > E8 91 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CDB0180D20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001CDB0189060, 16 bytes long.
 Data: <&#192;&#145; &#176;&#205;           > C0 91 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CDB01891C0, 992 bytes long.
 Data: <`  &#176;&#205;      &#176;&#205;   > 60 90 18 B0 CD 01 00 00 20 0D 18 B0 CD 01 00 00 
{102} normal block at 0x000001CDB0181020, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001CDB017D2D0, 16 bytes long.
 Data: < j &#176;&#205;           > 20 6A 18 B0 CD 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001CDB0186A20, 40 bytes long.
 Data: <&#208;&#210; &#176;&#205;      &#176;&#205;   > D0 D2 17 B0 CD 01 00 00 20 10 18 B0 CD 01 00 00 
{79} normal block at 0x000001CDB017CEC0, 16 bytes long.
 Data: < &#234;&#130;M&#246;           > 80 EA 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001CDB017C7E0, 16 bytes long.
 Data: <@&#233;&#130;M&#246;           > 40 E9 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001CDB017C790, 16 bytes long.
 Data: <&#248;W M&#246;           > F8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001CDB017D0F0, 16 bytes long.
 Data: <&#216;W M&#246;           > D8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001CDB017C970, 16 bytes long.
 Data: <P  M&#246;           > 50 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CDB017D050, 16 bytes long.
 Data: <0  M&#246;           > 30 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CDB017D000, 16 bytes long.
 Data: <&#224;  M&#246;           > E0 02 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CDB017CBA0, 16 bytes long.
 Data: <   M&#246;           > 10 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CDB017CE70, 16 bytes long.
 Data: <p  M&#246;           > 70 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CDB017C740, 16 bytes long.
 Data: < &#192;}M&#246;           > 18 C0 7D 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra