Task 38682042

Name test_874-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND1327_0
Workunit 31623678
Created 27 Oct 2026, 6:20:25 UTC
Sent 27 Oct 2026, 6:20:33 UTC
Report deadline 1 Nov 2026, 6:20:33 UTC
Received 27 Oct 2026, 7:07:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 23 min 30 sec
CPU time 20 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 91,065.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.71 MB
Peak swap size 19.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:44:33 (38804): wrapper (7.9.26016): starting
07:44:33 (38804): 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
07:44:34 (38804): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:44:34 (38804): 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\9\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\9\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
08:07:16 (38804): C:/Windows/system32/cmd.exe exited; CPU time 1253.343750
08:07:16 (38804): 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: 24628147 bytes.
Dumping objects ->
{3835248} normal block at 0x00000221F5C4E230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x00000221F3DD55E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x00000221F3DD5570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x00000221F3DD5500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x00000221F3DD5AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x00000221F5C98FC0, 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) : {3835160} normal block at 0x00000221F3DD0740, 8 bytes long.
 Data: <  &#211;&#243;!   > 00 00 D3 F3 21 02 00 00 
{3833957} normal block at 0x00000221F3DD0F10, 8 bytes long.
 Data: <`P&#210;&#245;!   > 60 50 D2 F5 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000221F3DD1B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000221F3DBF210, 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 0x00000221F3DD7030, 16 bytes long.
 Data: <&#168;c&#221;&#243;!           > A8 63 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000221F3DD7120, 16 bytes long.
 Data: < c&#221;&#243;!           > 80 63 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000221F3DCF7A0, 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 0x00000221F3DD6900, 16 bytes long.
 Data: <Xc&#221;&#243;!           > 58 63 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221F3DD6D10, 16 bytes long.
 Data: <0c&#221;&#243;!           > 30 63 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000221F3DD6720, 16 bytes long.
 Data: < c&#221;&#243;!           > 08 63 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221F3DD6FE0, 16 bytes long.
 Data: <&#224;b&#221;&#243;!           > E0 62 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000221F3DD5810, 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 0x00000221F3DD68B0, 16 bytes long.
 Data: <&#216;]&#221;&#243;!           > D8 5D DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221F3DCFC80, 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 0x00000221F3DD7440, 16 bytes long.
 Data: <&#176;]&#221;&#243;!           > B0 5D DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000221F3DD6EA0, 16 bytes long.
 Data: < ]&#221;&#243;!           > 88 5D DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000221F3DD6F90, 16 bytes long.
 Data: <`]&#221;&#243;!           > 60 5D DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000221F3DD66D0, 16 bytes long.
 Data: <8]&#221;&#243;!           > 38 5D DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000221F3DD6E00, 16 bytes long.
 Data: < ]&#221;&#243;!           > 10 5D DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000221F3DD7080, 16 bytes long.
 Data: <&#232;\&#221;&#243;!           > E8 5C DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000221F3DCF800, 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 0x00000221F3DD67C0, 16 bytes long.
 Data: <&#192;\&#221;&#243;!           > C0 5C DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000221F3DD5CC0, 320 bytes long.
 Data: <&#192;g&#221;&#243;!    &#248;&#220;&#243;!   > C0 67 DD F3 21 02 00 00 00 F8 DC F3 21 02 00 00 
{274} normal block at 0x00000221F3DD6EF0, 16 bytes long.
 Data: <&#192;b&#221;&#243;!           > C0 62 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000221F3DD6F40, 16 bytes long.
 Data: < b&#221;&#243;!           > 98 62 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000221F3DCF6E0, 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 0x00000221F3DD6680, 16 bytes long.
 Data: <pb&#221;&#243;!           > 70 62 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221F3DCFB60, 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 0x00000221F3DD6B30, 16 bytes long.
 Data: <&#184;a&#221;&#243;!           > B8 61 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000221F3DD73F0, 16 bytes long.
 Data: < a&#221;&#243;!           > 90 61 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221F3DD6770, 16 bytes long.
 Data: <ha&#221;&#243;!           > 68 61 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000221F3DD69A0, 16 bytes long.
 Data: <@a&#221;&#243;!           > 40 61 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221F3DD71C0, 16 bytes long.
 Data: < a&#221;&#243;!           > 18 61 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000221F3DD0920, 16 bytes long.
 Data: <&#240;`&#221;&#243;!           > F0 60 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000221F3DD0F60, 16 bytes long.
 Data: < [&#221;&#243;!           > 20 5B DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221F3DD5B20, 40 bytes long.
 Data: <` &#221;&#243;!   &#192; &#201;&#245;!   > 60 0F DD F3 21 02 00 00 C0 8F C9 F5 21 02 00 00 
{260} normal block at 0x00000221F3DD01F0, 16 bytes long.
 Data: <&#208;`&#221;&#243;!           > D0 60 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000221F3DD01A0, 16 bytes long.
 Data: <&#168;`&#221;&#243;!           > A8 60 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000221F3DCF740, 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 0x00000221F3DD0EC0, 16 bytes long.
 Data: < `&#221;&#243;!           > 80 60 DD F3 21 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000221F3DD6080, 992 bytes long.
 Data: <&#192; &#221;&#243;!   @&#247;&#220;&#243;!   > C0 0E DD F3 21 02 00 00 40 F7 DC F3 21 02 00 00 
{92} normal block at 0x00000221F3DCFBC0, 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 0x00000221F3DD0BF0, 16 bytes long.
 Data: <&#224;&#210;&#219;&#243;!           > E0 D2 DB F3 21 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000221F3DBD2E0, 40 bytes long.
 Data: <&#240; &#221;&#243;!   &#192;&#251;&#220;&#243;!   > F0 0B DD F3 21 02 00 00 C0 FB DC F3 21 02 00 00 
{69} normal block at 0x00000221F3DD0880, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 8D 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000221F3DD0A10, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 8D 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000221F3DD04C0, 16 bytes long.
 Data: <&#248;W&#138; &#246;           > F8 57 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000221F3DD08D0, 16 bytes long.
 Data: <&#216;W&#138; &#246;           > D8 57 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000221F3DD0B00, 16 bytes long.
 Data: <P &#138; &#246;           > 50 04 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000221F3DD0B50, 16 bytes long.
 Data: <0 &#138; &#246;           > 30 04 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000221F3DD0A60, 16 bytes long.
 Data: <&#224; &#138; &#246;           > E0 02 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000221F3DD0AB0, 16 bytes long.
 Data: <  &#138; &#246;           > 10 04 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000221F3DD09C0, 16 bytes long.
 Data: <p &#138; &#246;           > 70 04 8A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000221F3DD06F0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 88 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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