Task 38699833

Name test_586-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND0848_0
Workunit 31640195
Created 5 Nov 2026, 17:33:58 UTC
Sent 5 Nov 2026, 17:34:05 UTC
Report deadline 10 Nov 2026, 17:34:05 UTC
Received 5 Nov 2026, 20:03:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614448
Run time 2 hours 18 min 25 sec
CPU time 1 hours 43 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,148.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 679.29 MB
Peak swap size 3.89 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:43:02 (14804): wrapper (7.9.26016): starting
09:43:03 (14804): 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
09:43:10 (14804): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:43:23 (14804): 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:\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 'D:\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
12:00:33 (14804): C:/Windows/system32/cmd.exe exited; CPU time 6238.562500
12:00:38 (14804): 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: 18263887 bytes.
Dumping objects ->
{3835227} normal block at 0x000002CD6E0A4380, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002CD6E0A42A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000002CD6E0A4690, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x000002CD6E0A4230, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000002CD6E0A4310, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x000002CD6FEA77F0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x000002CD6E0FBA10, 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) : {3835137} normal block at 0x000002CD6E09EA00, 8 bytes long.
 Data: <  dn&#205;   > 00 00 64 6E CD 02 00 00 
{3834536} normal block at 0x000002CD6E0FB940, 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 0x000002CD6E09E3C0, 8 bytes long.
 Data: <`K&#243;o&#205;   > 60 4B F3 6F CD 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002CD6E0A0070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002CD6E08EF60, 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 0x000002CD6E0A4F70, 16 bytes long.
 Data: <ha n&#205;           > 68 61 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002CD6E0A4ED0, 16 bytes long.
 Data: <@a n&#205;           > 40 61 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002CD6E09FBA0, 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 0x000002CD6E0A4E80, 16 bytes long.
 Data: < a n&#205;           > 18 61 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CD6E0A54C0, 16 bytes long.
 Data: <&#240;` n&#205;           > F0 60 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CD6E0A5150, 16 bytes long.
 Data: <&#200;` n&#205;           > C8 60 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CD6E0A5420, 16 bytes long.
 Data: <&#160;` n&#205;           > A0 60 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CD6E0A41C0, 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 0x000002CD6E0A5920, 16 bytes long.
 Data: < &#181; n&#205;           > 08 B5 08 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CD6E09F180, 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 0x000002CD6E0A5470, 16 bytes long.
 Data: <&#224;&#180; n&#205;           > E0 B4 08 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CD6E0A5880, 16 bytes long.
 Data: <&#184;&#180; n&#205;           > B8 B4 08 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CD6E0A57E0, 16 bytes long.
 Data: < &#180; n&#205;           > 90 B4 08 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CD6E0A5600, 16 bytes long.
 Data: <h&#180; n&#205;           > 68 B4 08 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CD6E0A56A0, 16 bytes long.
 Data: <@&#180; n&#205;           > 40 B4 08 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CD6E0A5100, 16 bytes long.
 Data: < &#180; n&#205;           > 18 B4 08 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CD6E09FDE0, 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 0x000002CD6E0A5380, 16 bytes long.
 Data: <&#240;&#179; n&#205;           > F0 B3 08 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CD6E08B3F0, 320 bytes long.
 Data: < S n&#205;   &#224;&#253;	n&#205;   > 80 53 0A 6E CD 02 00 00 E0 FD 09 6E CD 02 00 00 
{274} normal block at 0x000002CD6E0A5240, 16 bytes long.
 Data: < ` n&#205;           > 80 60 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CD6E0A51F0, 16 bytes long.
 Data: <X` n&#205;           > 58 60 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CD6E09F4E0, 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 0x000002CD6E0A4F20, 16 bytes long.
 Data: <0` n&#205;           > 30 60 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CD6E09F720, 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 0x000002CD6E0A5970, 16 bytes long.
 Data: <x_ n&#205;           > 78 5F 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CD6E0A55B0, 16 bytes long.
 Data: <P_ n&#205;           > 50 5F 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CD6E0A53D0, 16 bytes long.
 Data: <(_ n&#205;           > 28 5F 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CD6E0A5830, 16 bytes long.
 Data: < _ n&#205;           > 00 5F 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CD6E0A5790, 16 bytes long.
 Data: <&#216;^ n&#205;           > D8 5E 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CD6E0A5B50, 16 bytes long.
 Data: <&#176;^ n&#205;           > B0 5E 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CD6E0A5DD0, 16 bytes long.
 Data: <&#240;C n&#205;           > F0 43 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CD6E0A43F0, 40 bytes long.
 Data: <&#208;] n&#205;   &#240;w&#234;o&#205;   > D0 5D 0A 6E CD 02 00 00 F0 77 EA 6F CD 02 00 00 
{260} normal block at 0x000002CD6E0A5A60, 16 bytes long.
 Data: < ^ n&#205;           > 90 5E 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CD6E0A5560, 16 bytes long.
 Data: <h^ n&#205;           > 68 5E 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CD6E09F6C0, 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 0x000002CD6E0A5740, 16 bytes long.
 Data: <@^ n&#205;           > 40 5E 0A 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CD6E0A5E40, 992 bytes long.
 Data: <@W n&#205;   &#192;&#246;	n&#205;   > 40 57 0A 6E CD 02 00 00 C0 F6 09 6E CD 02 00 00 
{92} normal block at 0x000002CD6E09F420, 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 0x000002CD6E09E2D0, 16 bytes long.
 Data: <0&#253; n&#205;           > 30 FD 08 6E CD 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002CD6E08FD30, 40 bytes long.
 Data: <&#208;&#226;	n&#205;    &#244;	n&#205;   > D0 E2 09 6E CD 02 00 00 20 F4 09 6E CD 02 00 00 
{69} normal block at 0x000002CD6E09ED20, 16 bytes long.
 Data: < &#234;)&#239;&#247;           > 80 EA 29 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002CD6E09E870, 16 bytes long.
 Data: <@&#233;)&#239;&#247;           > 40 E9 29 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002CD6E09ECD0, 16 bytes long.
 Data: <&#248;W&&#239;&#247;           > F8 57 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CD6E09E0A0, 16 bytes long.
 Data: <&#216;W&&#239;&#247;           > D8 57 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CD6E09E500, 16 bytes long.
 Data: <P &&#239;&#247;           > 50 04 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CD6E09EAA0, 16 bytes long.
 Data: <0 &&#239;&#247;           > 30 04 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CD6E09E6E0, 16 bytes long.
 Data: <&#224; &&#239;&#247;           > E0 02 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CD6E09E1E0, 16 bytes long.
 Data: <  &&#239;&#247;           > 10 04 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CD6E09E370, 16 bytes long.
 Data: <p &&#239;&#247;           > 70 04 26 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CD6E09E320, 16 bytes long.
 Data: < &#192;$&#239;&#247;           > 18 C0 24 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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