Task 38665271

Name test_49-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND5276_1
Workunit 31608299
Created 25 Oct 2026, 0:56:49 UTC
Sent 25 Oct 2026, 1:01:53 UTC
Report deadline 30 Oct 2026, 1:01:53 UTC
Received 25 Oct 2026, 1:24:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647500
Run time 21 min 39 sec
CPU time 19 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 767.73 MB
Peak swap size 11.53 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:03:33 (13792): wrapper (7.9.26016): starting
21:03:33 (13792): 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
21:03:34 (13792): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:03:34 (13792): 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\28\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\28\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
21:23:42 (13792): C:/Windows/system32/cmd.exe exited; CPU time 1152.562500
21:23:42 (13792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 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: 26487383 bytes.
Dumping objects ->
{3835525} normal block at 0x000001F849D13530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000001F849D133E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001F849D136F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835492} normal block at 0x000001F849D131B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001F849D13140, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835450} normal block at 0x000001F84BAC6A30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x000001F849D6C840, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835436} normal block at 0x000001F849D0EEB0, 8 bytes long.
 Data: <  5J&#248;   > 00 00 35 4A F8 01 00 00 
{3834686} normal block at 0x000001F849D6C020, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001F849D0EC80, 8 bytes long.
 Data: < &#237;&#207;I&#248;   > 00 ED CF 49 F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F849D06270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F849D07500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F849D146B0, 16 bytes long.
 Data: <&#232;N&#209;I&#248;           > E8 4E D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F849D144D0, 16 bytes long.
 Data: <&#192;N&#209;I&#248;           > C0 4E D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F849D0F120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F849D143E0, 16 bytes long.
 Data: < N&#209;I&#248;           > 98 4E D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F849D138A0, 16 bytes long.
 Data: <pN&#209;I&#248;           > 70 4E D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F849D14390, 16 bytes long.
 Data: <HN&#209;I&#248;           > 48 4E D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F849D14340, 16 bytes long.
 Data: < N&#209;I&#248;           > 20 4E D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F849D13220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F849D14610, 16 bytes long.
 Data: <&#232; &#208;I&#248;           > E8 02 D0 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F849D0F300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F849D142F0, 16 bytes long.
 Data: <&#192; &#208;I&#248;           > C0 02 D0 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F849D142A0, 16 bytes long.
 Data: <  &#208;I&#248;           > 98 02 D0 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F849D13E90, 16 bytes long.
 Data: <p &#208;I&#248;           > 70 02 D0 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F849D13DA0, 16 bytes long.
 Data: <H &#208;I&#248;           > 48 02 D0 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F849D13C60, 16 bytes long.
 Data: <  &#208;I&#248;           > 20 02 D0 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F849D14430, 16 bytes long.
 Data: <&#248; &#208;I&#248;           > F8 01 D0 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F849D0F660, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F849D14480, 16 bytes long.
 Data: <&#208; &#208;I&#248;           > D0 01 D0 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F849D001D0, 320 bytes long.
 Data: < D&#209;I&#248;   `&#246;&#208;I&#248;   > 80 44 D1 49 F8 01 00 00 60 F6 D0 49 F8 01 00 00 
{274} normal block at 0x000001F849D13E40, 16 bytes long.
 Data: < N&#209;I&#248;           > 00 4E D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F849D14570, 16 bytes long.
 Data: <&#216;M&#209;I&#248;           > D8 4D D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F849D0FB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F849D14250, 16 bytes long.
 Data: <&#176;M&#209;I&#248;           > B0 4D D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F849D0FCC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F849D13C10, 16 bytes long.
 Data: <&#248;L&#209;I&#248;           > F8 4C D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F849D145C0, 16 bytes long.
 Data: <&#208;L&#209;I&#248;           > D0 4C D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F849D14200, 16 bytes long.
 Data: <&#168;L&#209;I&#248;           > A8 4C D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F849D14520, 16 bytes long.
 Data: < L&#209;I&#248;           > 80 4C D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F849D13B20, 16 bytes long.
 Data: <XL&#209;I&#248;           > 58 4C D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F849D13B70, 16 bytes long.
 Data: <0L&#209;I&#248;           > 30 4C D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F849D141B0, 16 bytes long.
 Data: <P4&#209;I&#248;           > 50 34 D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F849D13450, 40 bytes long.
 Data: <&#176;A&#209;I&#248;   0j&#172;K&#248;   > B0 41 D1 49 F8 01 00 00 30 6A AC 4B F8 01 00 00 
{260} normal block at 0x000001F849D13F80, 16 bytes long.
 Data: < L&#209;I&#248;           > 10 4C D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F849D14660, 16 bytes long.
 Data: <&#232;K&#209;I&#248;           > E8 4B D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F849D0F3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F849D13D50, 16 bytes long.
 Data: <&#192;K&#209;I&#248;           > C0 4B D1 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F849D14BC0, 992 bytes long.
 Data: <P=&#209;I&#248;   &#192;&#243;&#208;I&#248;   > 50 3D D1 49 F8 01 00 00 C0 F3 D0 49 F8 01 00 00 
{92} normal block at 0x000001F849D0FBA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F849D0E5A0, 16 bytes long.
 Data: < &#241;&#207;I&#248;           > 90 F1 CF 49 F8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F849CFF190, 40 bytes long.
 Data: <&#160;&#229;&#208;I&#248;   &#160;&#251;&#208;I&#248;   > A0 E5 D0 49 F8 01 00 00 A0 FB D0 49 F8 01 00 00 
{69} normal block at 0x000001F849D0E7D0, 16 bytes long.
 Data: < &#234;&#195;&#150;&#246;           > 80 EA C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F849D0EE60, 16 bytes long.
 Data: <@&#233;&#195;&#150;&#246;           > 40 E9 C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F849D0EE10, 16 bytes long.
 Data: <&#248;W&#192;&#150;&#246;           > F8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F849D0E820, 16 bytes long.
 Data: <&#216;W&#192;&#150;&#246;           > D8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F849D0E6E0, 16 bytes long.
 Data: <P &#192;&#150;&#246;           > 50 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F849D0E500, 16 bytes long.
 Data: <0 &#192;&#150;&#246;           > 30 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F849D0EDC0, 16 bytes long.
 Data: <&#224; &#192;&#150;&#246;           > E0 02 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F849D0ED70, 16 bytes long.
 Data: <  &#192;&#150;&#246;           > 10 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F849D0E910, 16 bytes long.
 Data: <p &#192;&#150;&#246;           > 70 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F849D0EF50, 16 bytes long.
 Data: < &#192;&#190;&#150;&#246;           > 18 C0 BE 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra