Task 38661581

Name test_869-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND6349_0
Workunit 31604992
Created 24 Oct 2026, 15:59:11 UTC
Sent 24 Oct 2026, 16:06:17 UTC
Report deadline 29 Oct 2026, 16:06:17 UTC
Received 25 Oct 2026, 21:04:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 557886
Run time 3 hours 10 min 25 sec
CPU time 2 hours 53 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.28 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
18:56:37 (15612): wrapper (7.9.26016): starting
18:56:37 (15612): 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
18:56:41 (15612): Library/usr/bin/tar.exe exited; CPU time 0.203125
18:56:41 (15612): 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\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:\ProgramData\BOINC\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:03:54 (15612): C:/Windows/system32/cmd.exe exited; CPU time 10414.500000
22:03:54 (15612): 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: 115109429 bytes.
Dumping objects ->
{3835679} normal block at 0x0000025B556E13A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x0000025B556E1020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x0000025B556E14F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x0000025B556E0BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x0000025B556E0990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x0000025B55894860, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x0000025B53D8EA50, 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) : {3835590} normal block at 0x0000025B53CB7BB0, 8 bytes long.
 Data: <  oU[   > 00 00 6F 55 5B 02 00 00 
{3834748} normal block at 0x0000025B53D8F770, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025B53CB8240, 8 bytes long.
 Data: <&#240;# U[   > F0 23 8F 55 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025B53CC2390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025B53CAD950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025B53CC3F10, 16 bytes long.
 Data: <8F&#204;S[           > 38 46 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025B53CC35B0, 16 bytes long.
 Data: < F&#204;S[           > 10 46 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025B53CBDA80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025B53CC3EC0, 16 bytes long.
 Data: <&#232;E&#204;S[           > E8 45 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025B53CC34C0, 16 bytes long.
 Data: <&#192;E&#204;S[           > C0 45 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025B53CC3E20, 16 bytes long.
 Data: < E&#204;S[           > 98 45 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025B53CC3D30, 16 bytes long.
 Data: <pE&#204;S[           > 70 45 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025B53CBC730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025B53CC3F60, 16 bytes long.
 Data: <&#216;]&#202;S[           > D8 5D CA 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025B53CBDD80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025B53CC3650, 16 bytes long.
 Data: <&#176;]&#202;S[           > B0 5D CA 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025B53CC3C40, 16 bytes long.
 Data: < ]&#202;S[           > 88 5D CA 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025B53CC3BF0, 16 bytes long.
 Data: <`]&#202;S[           > 60 5D CA 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025B53CC3510, 16 bytes long.
 Data: <8]&#202;S[           > 38 5D CA 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025B53CC3A60, 16 bytes long.
 Data: < ]&#202;S[           > 10 5D CA 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025B53CC3BA0, 16 bytes long.
 Data: <&#232;\&#202;S[           > E8 5C CA 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025B53CBDA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025B53CC3380, 16 bytes long.
 Data: <&#192;\&#202;S[           > C0 5C CA 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025B53CA5CC0, 320 bytes long.
 Data: < 3&#204;S[    &#218;&#203;S[   > 80 33 CC 53 5B 02 00 00 20 DA CB 53 5B 02 00 00 
{272} normal block at 0x0000025B53CC31F0, 16 bytes long.
 Data: <PE&#204;S[           > 50 45 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025B53CC3B50, 16 bytes long.
 Data: <(E&#204;S[           > 28 45 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025B53CBE500, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025B53CC31A0, 16 bytes long.
 Data: < E&#204;S[           > 00 45 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025B53CBE380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025B53CC39C0, 16 bytes long.
 Data: <HD&#204;S[           > 48 44 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025B53CC3240, 16 bytes long.
 Data: < D&#204;S[           > 20 44 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025B53CC3DD0, 16 bytes long.
 Data: <&#248;C&#204;S[           > F8 43 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025B53CC32E0, 16 bytes long.
 Data: <&#208;C&#204;S[           > D0 43 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025B53CC3970, 16 bytes long.
 Data: <&#168;C&#204;S[           > A8 43 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025B53CC3290, 16 bytes long.
 Data: < C&#204;S[           > 80 43 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025B53CC3560, 16 bytes long.
 Data: < &#197;&#203;S[           > 00 C5 CB 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025B53CBC500, 40 bytes long.
 Data: <`5&#204;S[   `H&#137;U[   > 60 35 CC 53 5B 02 00 00 60 48 89 55 5B 02 00 00 
{258} normal block at 0x0000025B53CC40F0, 16 bytes long.
 Data: <`C&#204;S[           > 60 43 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025B53CC3920, 16 bytes long.
 Data: <8C&#204;S[           > 38 43 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025B53CBDBA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025B53CC3A10, 16 bytes long.
 Data: < C&#204;S[           > 10 43 CC 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025B53CC4310, 992 bytes long.
 Data: < :&#204;S[   &#160;&#219;&#203;S[   > 10 3A CC 53 5B 02 00 00 A0 DB CB 53 5B 02 00 00 
{90} normal block at 0x0000025B53CBDAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025B53CB8100, 16 bytes long.
 Data: < &#196;&#203;S[           > 90 C4 CB 53 5B 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025B53CBC490, 40 bytes long.
 Data: <  &#203;S[   &#224;&#218;&#203;S[   > 00 81 CB 53 5B 02 00 00 E0 DA CB 53 5B 02 00 00 
{67} normal block at 0x0000025B53CB7FC0, 16 bytes long.
 Data: < &#234;@&#230;&#247;           > 80 EA 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025B53CB77A0, 16 bytes long.
 Data: <@&#233;@&#230;&#247;           > 40 E9 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025B53CB7700, 16 bytes long.
 Data: <&#248;W=&#230;&#247;           > F8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025B53CB7F20, 16 bytes long.
 Data: <&#216;W=&#230;&#247;           > D8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025B53CB83D0, 16 bytes long.
 Data: <P =&#230;&#247;           > 50 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025B53CB8010, 16 bytes long.
 Data: <0 =&#230;&#247;           > 30 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025B53CB7ED0, 16 bytes long.
 Data: <&#224; =&#230;&#247;           > E0 02 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025B53CB81F0, 16 bytes long.
 Data: <  =&#230;&#247;           > 10 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025B53CB7E80, 16 bytes long.
 Data: <p =&#230;&#247;           > 70 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025B53CB7D40, 16 bytes long.
 Data: < &#192;;&#230;&#247;           > 18 C0 3B E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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