Task 38670324

Name test_45-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND7240_0
Workunit 31612579
Created 25 Oct 2026, 17:10:00 UTC
Sent 25 Oct 2026, 17:10:04 UTC
Report deadline 30 Oct 2026, 17:10:04 UTC
Received 25 Oct 2026, 18:41:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638552
Run time 1 hours 27 min 44 sec
CPU time 1 hours 25 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,047.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.47 MB
Peak swap size 12.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:13:53 (13912): wrapper (7.9.26016): starting
10:13:53 (13912): 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
10:13:54 (13912): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:13:54 (13912): 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\17\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\17\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
11:41:12 (13912): C:/Windows/system32/cmd.exe exited; CPU time 5150.718750
11:41:12 (13912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 97894867 bytes.
Dumping objects ->
{3835527} normal block at 0x0000026BFCE75490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x0000026BFCE75420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x0000026BFCE753B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835494} normal block at 0x0000026BFCE751F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835483} normal block at 0x0000026BFCE75570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835452} normal block at 0x0000026BFECEA580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835439} normal block at 0x0000026BFCE6DBB0, 8 bytes long.
 Data: <  T&#253;k   > 00 00 54 FD 6B 02 00 00 
{3833969} normal block at 0x0000026BFCE6DF20, 8 bytes long.
 Data: <&#208;I&#231;&#252;k   > D0 49 E7 FC 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000026BFCE71680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026BFCE670E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000026BFCE76990, 16 bytes long.
 Data: <&#248;o&#231;&#252;k           > F8 6F E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026BFCE76620, 16 bytes long.
 Data: <&#208;o&#231;&#252;k           > D0 6F E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026BFCE6FB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000026BFCE76A80, 16 bytes long.
 Data: <&#168;o&#231;&#252;k           > A8 6F E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026BFCE761C0, 16 bytes long.
 Data: < o&#231;&#252;k           > 80 6F E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026BFCE76940, 16 bytes long.
 Data: <Xo&#231;&#252;k           > 58 6F E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026BFCE766C0, 16 bytes long.
 Data: <0o&#231;&#252;k           > 30 6F E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026BFCE75650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000026BFCE765D0, 16 bytes long.
 Data: < &#248;&#229;&#252;k           > 98 F8 E5 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026BFCE6FC90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000026BFCE76210, 16 bytes long.
 Data: <p&#248;&#229;&#252;k           > 70 F8 E5 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026BFCE76850, 16 bytes long.
 Data: <H&#248;&#229;&#252;k           > 48 F8 E5 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026BFCE76080, 16 bytes long.
 Data: < &#248;&#229;&#252;k           > 20 F8 E5 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026BFCE76030, 16 bytes long.
 Data: <&#248;&#247;&#229;&#252;k           > F8 F7 E5 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026BFCE76760, 16 bytes long.
 Data: <&#208;&#247;&#229;&#252;k           > D0 F7 E5 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026BFCE76120, 16 bytes long.
 Data: <&#168;&#247;&#229;&#252;k           > A8 F7 E5 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026BFCE6FAB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000026BFCE767B0, 16 bytes long.
 Data: < &#247;&#229;&#252;k           > 80 F7 E5 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026BFCE5F780, 320 bytes long.
 Data: <&#176;g&#231;&#252;k   &#176;&#250;&#230;&#252;k   > B0 67 E7 FC 6B 02 00 00 B0 FA E6 FC 6B 02 00 00 
{280} normal block at 0x0000026BFCE76530, 16 bytes long.
 Data: < o&#231;&#252;k           > 10 6F E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026BFCE76490, 16 bytes long.
 Data: <&#232;n&#231;&#252;k           > E8 6E E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026BFCE701D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000026BFCE76580, 16 bytes long.
 Data: <&#192;n&#231;&#252;k           > C0 6E E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026BFCE70350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000026BFCE764E0, 16 bytes long.
 Data: < n&#231;&#252;k           > 08 6E E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026BFCE76170, 16 bytes long.
 Data: <&#224;m&#231;&#252;k           > E0 6D E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026BFCE768F0, 16 bytes long.
 Data: <&#184;m&#231;&#252;k           > B8 6D E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026BFCE768A0, 16 bytes long.
 Data: < m&#231;&#252;k           > 90 6D E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026BFCE76300, 16 bytes long.
 Data: <hm&#231;&#252;k           > 68 6D E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026BFCE76A30, 16 bytes long.
 Data: <@m&#231;&#252;k           > 40 6D E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026BFCE75EA0, 16 bytes long.
 Data: <0P&#231;&#252;k           > 30 50 E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026BFCE75030, 40 bytes long.
 Data: <&#160;^&#231;&#252;k    &#165;&#206;&#254;k   > A0 5E E7 FC 6B 02 00 00 80 A5 CE FE 6B 02 00 00 
{266} normal block at 0x0000026BFCE75FE0, 16 bytes long.
 Data: < m&#231;&#252;k           > 20 6D E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026BFCE75F90, 16 bytes long.
 Data: <&#248;l&#231;&#252;k           > F8 6C E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026BFCE6FBD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000026BFCE769E0, 16 bytes long.
 Data: <&#208;l&#231;&#252;k           > D0 6C E7 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026BFCE76CD0, 992 bytes long.
 Data: <&#224;i&#231;&#252;k   &#208;&#251;&#230;&#252;k   > E0 69 E7 FC 6B 02 00 00 D0 FB E6 FC 6B 02 00 00 
{98} normal block at 0x0000026BFCE702F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000026BFCE6DD40, 16 bytes long.
 Data: < &#229;&#229;&#252;k           > 20 E5 E5 FC 6B 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000026BFCE5E520, 40 bytes long.
 Data: <@&#221;&#230;&#252;k   &#240; &#231;&#252;k   > 40 DD E6 FC 6B 02 00 00 F0 02 E7 FC 6B 02 00 00 
{75} normal block at 0x0000026BFCE6E470, 16 bytes long.
 Data: < &#234; "&#247;           > 80 EA 9D 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026BFCE6E650, 16 bytes long.
 Data: <@&#233; "&#247;           > 40 E9 9D 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026BFCE6DED0, 16 bytes long.
 Data: <&#248;W&#154;"&#247;           > F8 57 9A 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026BFCE6DB10, 16 bytes long.
 Data: <&#216;W&#154;"&#247;           > D8 57 9A 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026BFCE6E1F0, 16 bytes long.
 Data: <P &#154;"&#247;           > 50 04 9A 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026BFCE6E1A0, 16 bytes long.
 Data: <0 &#154;"&#247;           > 30 04 9A 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026BFCE6E330, 16 bytes long.
 Data: <&#224; &#154;"&#247;           > E0 02 9A 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026BFCE6DCF0, 16 bytes long.
 Data: <  &#154;"&#247;           > 10 04 9A 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026BFCE6DD90, 16 bytes long.
 Data: <p &#154;"&#247;           > 70 04 9A 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026BFCE6E100, 16 bytes long.
 Data: < &#192; "&#247;           > 18 C0 98 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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