Task 38662104

Name test_1819-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND3399_2
Workunit 31603504
Created 24 Oct 2026, 17:44:41 UTC
Sent 24 Oct 2026, 17:44:43 UTC
Report deadline 29 Oct 2026, 17:44:43 UTC
Received 24 Oct 2026, 21:34:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 136959
Run time 1 hours 20 min 1 sec
CPU time 1 hours 9 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,506.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.41 MB
Peak swap size 1.45 GB
Peak disk usage 3.51 GB

Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<stderr_txt>
20:16:52 (4020): wrapper (7.9.26016): starting
20:16:52 (4020): 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
20:16:56 (4020): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:16:56 (4020): 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 'D:\Data\BOINC\slots\7\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 'D:\Data\BOINC\slots\7\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
21:34:27 (4020): C:/Windows/system32/cmd.exe exited; CPU time 4185.328125
21:34:27 (4020): called boinc_finish(0)
0 bytes in 0 Free Blocks.
494 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: 51394141 bytes.
Dumping objects ->
{3835214} normal block at 0x00000242ABCC27C0, 48 bytes long.
 Data: <PATH=D:\Data\BOI> 50 41 54 48 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 
{3835203} normal block at 0x00000242AE2A66D0, 32 bytes long.
 Data: <HOME=D:\Data\BOI> 48 4F 4D 45 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 
{3835192} normal block at 0x00000242AE2A6490, 32 bytes long.
 Data: <TMP=D:\Data\BOIN> 54 4D 50 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 4E 
{3835181} normal block at 0x00000242AE2A5410, 32 bytes long.
 Data: <TEMP=D:\Data\BOI> 54 45 4D 50 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 
{3835170} normal block at 0x00000242AE2A54D0, 32 bytes long.
 Data: <TMPDIR=D:\Data\B> 54 4D 50 44 49 52 3D 44 3A 5C 44 61 74 61 5C 42 
{3835139} normal block at 0x00000242ABCC24B0, 48 bytes long.
 Data: <PATH=D:\Data\BOI> 50 41 54 48 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 
{3835128} normal block at 0x00000242AE2B2780, 159 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) : {3835125} normal block at 0x00000242ABCB9260, 8 bytes long.
 Data: <  &#218;&#171;B   > 00 00 DA AB 42 02 00 00 
{3834526} normal block at 0x00000242AE2B2400, 159 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000242ABCB9990, 8 bytes long.
 Data: < }$&#174;B   > 80 7D 24 AE 42 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000242ABCC2B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000242ABCBEEB0, 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 0x00000242ABCC45E0, 16 bytes long.
 Data: <&#248;K&#204;&#171;B           > F8 4B CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000242ABCC43B0, 16 bytes long.
 Data: <&#208;K&#204;&#171;B           > D0 4B CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000242ABCBF1B0, 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 0x00000242ABCC3C80, 16 bytes long.
 Data: <&#168;K&#204;&#171;B           > A8 4B CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000242ABCC3B40, 16 bytes long.
 Data: < K&#204;&#171;B           > 80 4B CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000242ABCC4310, 16 bytes long.
 Data: <XK&#204;&#171;B           > 58 4B CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000242ABCC42C0, 16 bytes long.
 Data: <0K&#204;&#171;B           > 30 4B CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000242ABCC20C0, 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 0x00000242ABCC4220, 16 bytes long.
 Data: < &#160;&#202;&#171;B           > 08 A0 CA AB 42 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000242ABCBFA50, 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 0x00000242ABCC41D0, 16 bytes long.
 Data: <&#224;&#159;&#202;&#171;B           > E0 9F CA AB 42 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000242ABCC4810, 16 bytes long.
 Data: <&#184;&#159;&#202;&#171;B           > B8 9F CA AB 42 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000242ABCC4090, 16 bytes long.
 Data: < &#159;&#202;&#171;B           > 90 9F CA AB 42 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000242ABCC3F00, 16 bytes long.
 Data: <h&#159;&#202;&#171;B           > 68 9F CA AB 42 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000242ABCC4180, 16 bytes long.
 Data: <@&#159;&#202;&#171;B           > 40 9F CA AB 42 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000242ABCC4040, 16 bytes long.
 Data: < &#159;&#202;&#171;B           > 18 9F CA AB 42 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000242ABCBF930, 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 0x00000242ABCC4360, 16 bytes long.
 Data: <&#240;&#158;&#202;&#171;B           > F0 9E CA AB 42 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000242ABCA9EF0, 320 bytes long.
 Data: <`C&#204;&#171;B   0&#249;&#203;&#171;B   > 60 43 CC AB 42 02 00 00 30 F9 CB AB 42 02 00 00 
{268} normal block at 0x00000242ABCC3FF0, 16 bytes long.
 Data: < K&#204;&#171;B           > 10 4B CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000242ABCC3E60, 16 bytes long.
 Data: <&#232;J&#204;&#171;B           > E8 4A CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000242ABCBFE70, 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 0x00000242ABCC3DC0, 16 bytes long.
 Data: <&#192;J&#204;&#171;B           > C0 4A CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000242ABCBF090, 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 0x00000242ABCC40E0, 16 bytes long.
 Data: < J&#204;&#171;B           > 08 4A CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000242ABCC3A50, 16 bytes long.
 Data: <&#224;I&#204;&#171;B           > E0 49 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000242ABCC44A0, 16 bytes long.
 Data: <&#184;I&#204;&#171;B           > B8 49 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000242ABCC3EB0, 16 bytes long.
 Data: < I&#204;&#171;B           > 90 49 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000242ABCC4450, 16 bytes long.
 Data: <hI&#204;&#171;B           > 68 49 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000242ABCC3A00, 16 bytes long.
 Data: <@I&#204;&#171;B           > 40 49 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000242ABCC3D70, 16 bytes long.
 Data: <&#160;!&#204;&#171;B           > A0 21 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000242ABCC21A0, 40 bytes long.
 Data: <p=&#204;&#171;B   &#176;$&#204;&#171;B   > 70 3D CC AB 42 02 00 00 B0 24 CC AB 42 02 00 00 
{254} normal block at 0x00000242ABCC4400, 16 bytes long.
 Data: < I&#204;&#171;B           > 20 49 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000242ABCC3960, 16 bytes long.
 Data: <&#248;H&#204;&#171;B           > F8 48 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000242ABCBF270, 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 0x00000242ABCC4270, 16 bytes long.
 Data: <&#208;H&#204;&#171;B           > D0 48 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000242ABCC48D0, 992 bytes long.
 Data: <pB&#204;&#171;B   p&#242;&#203;&#171;B   > 70 42 CC AB 42 02 00 00 70 F2 CB AB 42 02 00 00 
{86} normal block at 0x00000242ABCBF630, 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 0x00000242ABCB9210, 16 bytes long.
 Data: <0!&#204;&#171;B           > 30 21 CC AB 42 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000242ABCC2130, 40 bytes long.
 Data: < &#146;&#203;&#171;B   0&#246;&#203;&#171;B   > 10 92 CB AB 42 02 00 00 30 F6 CB AB 42 02 00 00 
{63} normal block at 0x00000242ABCB9C10, 16 bytes long.
 Data: < &#234; &#221;&#247;           > 80 EA 07 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000242ABCB9850, 16 bytes long.
 Data: <@&#233; &#221;&#247;           > 40 E9 07 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000242ABCB9530, 16 bytes long.
 Data: <&#248;W &#221;&#247;           > F8 57 04 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000242ABCB9940, 16 bytes long.
 Data: <&#216;W &#221;&#247;           > D8 57 04 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000242ABCB9710, 16 bytes long.
 Data: <P  &#221;&#247;           > 50 04 04 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000242ABCB9300, 16 bytes long.
 Data: <0  &#221;&#247;           > 30 04 04 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000242ABCB93F0, 16 bytes long.
 Data: <&#224;  &#221;&#247;           > E0 02 04 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000242ABCB91C0, 16 bytes long.
 Data: <   &#221;&#247;           > 10 04 04 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000242ABCB90D0, 16 bytes long.
 Data: <p  &#221;&#247;           > 70 04 04 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000242ABCB9D50, 16 bytes long.
 Data: < &#192; &#221;&#247;           > 18 C0 02 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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