Task 38683101

Name test_629-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND4532_0
Workunit 31624681
Created 27 Oct 2026, 10:25:54 UTC
Sent 27 Oct 2026, 10:26:05 UTC
Report deadline 1 Nov 2026, 10:26:05 UTC
Received 27 Oct 2026, 11:04:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464555
Run time 37 min 29 sec
CPU time 36 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,117.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.85 MB
Peak swap size 6.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:27:15 (12188): wrapper (7.9.26016): starting
11:27:15 (12188): 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
11:27:16 (12188): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:27:16 (12188): 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:\BOINC\ProgramData\slots\2\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:\BOINC\ProgramData\slots\2\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: Exiting with failure status due to previous errors
12:03:46 (12188): C:/Windows/system32/cmd.exe exited; CPU time 2202.906250
12:03:46 (12188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 26474175 bytes.
Dumping objects ->
{3835238} normal block at 0x00000219F5E20FB0, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835227} normal block at 0x00000219F5E21170, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835216} normal block at 0x00000219F5E20ED0, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835205} normal block at 0x00000219F5E20E60, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835194} normal block at 0x00000219F5E212C0, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835163} normal block at 0x00000219F5EDBDD0, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835152} normal block at 0x00000219F5F841B0, 160 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) : {3835149} normal block at 0x00000219F42E6C40, 8 bytes long.
 Data: <   &#246;    > 00 00 04 F6 19 02 00 00 
{3834546} normal block at 0x00000219F5F847D0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000219F42E67E0, 8 bytes long.
 Data: <p &#248;&#245;    > 70 20 F8 F5 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000219F42ED100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000219F42DB090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000219F42F3620, 16 bytes long.
 Data: < A/&#244;            > 88 41 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000219F42F2FE0, 16 bytes long.
 Data: <`A/&#244;            > 60 41 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000219F42EBAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000219F42F35D0, 16 bytes long.
 Data: <8A/&#244;            > 38 41 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000219F42F3CB0, 16 bytes long.
 Data: < A/&#244;            > 10 41 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000219F42F36C0, 16 bytes long.
 Data: <&#232;@/&#244;            > E8 40 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000219F42F3BC0, 16 bytes long.
 Data: <&#192;@/&#244;            > C0 40 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000219F42EDDF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000219F42F3300, 16 bytes long.
 Data: < &#192;-&#244;            > 98 C0 2D F4 19 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000219F42EC5A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000219F42F3B20, 16 bytes long.
 Data: <p&#192;-&#244;            > 70 C0 2D F4 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000219F42F3990, 16 bytes long.
 Data: <H&#192;-&#244;            > 48 C0 2D F4 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000219F42F39E0, 16 bytes long.
 Data: < &#192;-&#244;            > 20 C0 2D F4 19 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000219F42F38A0, 16 bytes long.
 Data: <&#248;&#191;-&#244;            > F8 BF 2D F4 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000219F42F3170, 16 bytes long.
 Data: <&#208;&#191;-&#244;            > D0 BF 2D F4 19 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000219F42F3440, 16 bytes long.
 Data: <&#168;&#191;-&#244;            > A8 BF 2D F4 19 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000219F42EBDC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000219F42F3530, 16 bytes long.
 Data: < &#191;-&#244;            > 80 BF 2D F4 19 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000219F42DBF80, 320 bytes long.
 Data: <05/&#244;    &#192;&#189;.&#244;    > 30 35 2F F4 19 02 00 00 C0 BD 2E F4 19 02 00 00 
{270} normal block at 0x00000219F42F2F40, 16 bytes long.
 Data: <&#160;@/&#244;            > A0 40 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000219F42F3260, 16 bytes long.
 Data: <x@/&#244;            > 78 40 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000219F42EBF40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000219F42F3580, 16 bytes long.
 Data: <P@/&#244;            > 50 40 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000219F42EBEE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000219F42F34E0, 16 bytes long.
 Data: < ?/&#244;            > 98 3F 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000219F42F3210, 16 bytes long.
 Data: <p?/&#244;            > 70 3F 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000219F42F3AD0, 16 bytes long.
 Data: <H?/&#244;            > 48 3F 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000219F42F3670, 16 bytes long.
 Data: < ?/&#244;            > 20 3F 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000219F42F38F0, 16 bytes long.
 Data: <&#248;>/&#244;            > F8 3E 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000219F42F3940, 16 bytes long.
 Data: <&#208;>/&#244;            > D0 3E 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000219F42F3A80, 16 bytes long.
 Data: <p&#218;.&#244;            > 70 DA 2E F4 19 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000219F42EDA70, 40 bytes long.
 Data: < :/&#244;    &#208;&#189;&#237;&#245;    > 80 3A 2F F4 19 02 00 00 D0 BD ED F5 19 02 00 00 
{256} normal block at 0x00000219F42F3DA0, 16 bytes long.
 Data: <&#176;>/&#244;            > B0 3E 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000219F42F3C10, 16 bytes long.
 Data: < >/&#244;            > 88 3E 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000219F42EBD00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000219F42F33F0, 16 bytes long.
 Data: <`>/&#244;            > 60 3E 2F F4 19 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000219F42F3E60, 992 bytes long.
 Data: <&#240;3/&#244;     &#189;.&#244;    > F0 33 2F F4 19 02 00 00 00 BD 2E F4 19 02 00 00 
{88} normal block at 0x00000219F42EC4E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000219F42E6DD0, 16 bytes long.
 Data: < &#218;.&#244;            > 00 DA 2E F4 19 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000219F42EDA00, 40 bytes long.
 Data: <&#208;m.&#244;    &#224;&#196;.&#244;    > D0 6D 2E F4 19 02 00 00 E0 C4 2E F4 19 02 00 00 
{65} normal block at 0x00000219F42E6880, 16 bytes long.
 Data: < &#234;&#227;i&#247;           > 80 EA E3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000219F42E6E70, 16 bytes long.
 Data: <@&#233;&#227;i&#247;           > 40 E9 E3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000219F42E6B50, 16 bytes long.
 Data: <&#248;W&#224;i&#247;           > F8 57 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000219F42E6CE0, 16 bytes long.
 Data: <&#216;W&#224;i&#247;           > D8 57 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000219F42E6D30, 16 bytes long.
 Data: <P &#224;i&#247;           > 50 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000219F42E76E0, 16 bytes long.
 Data: <0 &#224;i&#247;           > 30 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000219F42E6830, 16 bytes long.
 Data: <&#224; &#224;i&#247;           > E0 02 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000219F42E70F0, 16 bytes long.
 Data: <  &#224;i&#247;           > 10 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000219F42E6F60, 16 bytes long.
 Data: <p &#224;i&#247;           > 70 04 E0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000219F42E73C0, 16 bytes long.
 Data: < &#192;&#222;i&#247;           > 18 C0 DE 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra