Task 38666629

Name test_829-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND2407_0
Workunit 31609470
Created 25 Oct 2026, 4:09:06 UTC
Sent 25 Oct 2026, 6:06:04 UTC
Report deadline 30 Oct 2026, 6:06:04 UTC
Received 25 Oct 2026, 7:58:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613450
Run time 27 min 2 sec
CPU time 25 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,492.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.06 MB
Peak swap size 9.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:29:19 (24852): wrapper (7.9.26016): starting
01:29:19 (24852): 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
01:29:20 (24852): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:29:20 (24852): 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 'E:\BOINC\slots\0\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 'E:\BOINC\slots\0\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
01:55:40 (24852): C:/Windows/system32/cmd.exe exited; CPU time 1529.375000
01:55:40 (24852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 27839443 bytes.
Dumping objects ->
{3835435} normal block at 0x000001B7CFCD51E0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835424} normal block at 0x000001B7D1987140, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835413} normal block at 0x000001B7D1986F60, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835402} normal block at 0x000001B7D1986CC0, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835391} normal block at 0x000001B7D1986420, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835360} normal block at 0x000001B7CFCD5790, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835347} normal block at 0x000001B7CFCCD510, 8 bytes long.
 Data: <  	&#208;&#183;   > 00 00 09 D0 B7 01 00 00 
{3833963} normal block at 0x000001B7CFCCDBF0, 8 bytes long.
 Data: <P&#219;&#203;&#207;&#183;   > 50 DB CB CF B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B7CFCC1090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B7CFCC2940, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001B7CFCD6A60, 16 bytes long.
 Data: < o&#205;&#207;&#183;           > 88 6F CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B7CFCD61F0, 16 bytes long.
 Data: <`o&#205;&#207;&#183;           > 60 6F CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B7CFCD0580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001B7CFCD6830, 16 bytes long.
 Data: <8o&#205;&#207;&#183;           > 38 6F CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B7CFCD6740, 16 bytes long.
 Data: < o&#205;&#207;&#183;           > 10 6F CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7CFCD6600, 16 bytes long.
 Data: <&#232;n&#205;&#207;&#183;           > E8 6E CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B7CFCD6470, 16 bytes long.
 Data: <&#192;n&#205;&#207;&#183;           > C0 6E CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7CFCD5560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001B7CFCD6BF0, 16 bytes long.
 Data: < &#185;&#203;&#207;&#183;           > 08 B9 CB CF B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7CFCD03A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001B7CFCD6240, 16 bytes long.
 Data: <&#224;&#184;&#203;&#207;&#183;           > E0 B8 CB CF B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B7CFCD61A0, 16 bytes long.
 Data: <&#184;&#184;&#203;&#207;&#183;           > B8 B8 CB CF B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B7CFCD6420, 16 bytes long.
 Data: < &#184;&#203;&#207;&#183;           > 90 B8 CB CF B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B7CFCD68D0, 16 bytes long.
 Data: <h&#184;&#203;&#207;&#183;           > 68 B8 CB CF B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7CFCD67E0, 16 bytes long.
 Data: <@&#184;&#203;&#207;&#183;           > 40 B8 CB CF B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7CFCD6510, 16 bytes long.
 Data: < &#184;&#203;&#207;&#183;           > 18 B8 CB CF B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7CFCCFEC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001B7CFCD6BA0, 16 bytes long.
 Data: <&#240;&#183;&#203;&#207;&#183;           > F0 B7 CB CF B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B7CFCBB7F0, 320 bytes long.
 Data: <&#160;k&#205;&#207;&#183;   &#192;&#254;&#204;&#207;&#183;   > A0 6B CD CF B7 01 00 00 C0 FE CC CF B7 01 00 00 
{277} normal block at 0x000001B7CFCD5ED0, 16 bytes long.
 Data: <&#160;n&#205;&#207;&#183;           > A0 6E CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B7CFCD5E30, 16 bytes long.
 Data: <xn&#205;&#207;&#183;           > 78 6E CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B7CFCCFD40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001B7CFCD64C0, 16 bytes long.
 Data: <Pn&#205;&#207;&#183;           > 50 6E CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B7CFCCFC20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001B7CFCD6790, 16 bytes long.
 Data: < m&#205;&#207;&#183;           > 98 6D CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B7CFCD6880, 16 bytes long.
 Data: <pm&#205;&#207;&#183;           > 70 6D CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7CFCD65B0, 16 bytes long.
 Data: <Hm&#205;&#207;&#183;           > 48 6D CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B7CFCD5CA0, 16 bytes long.
 Data: < m&#205;&#207;&#183;           > 20 6D CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7CFCD5DE0, 16 bytes long.
 Data: <&#248;l&#205;&#207;&#183;           > F8 6C CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7CFCD6650, 16 bytes long.
 Data: <&#208;l&#205;&#207;&#183;           > D0 6C CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7CFCD5D90, 16 bytes long.
 Data: < Q&#205;&#207;&#183;           > 00 51 CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7CFCD5100, 40 bytes long.
 Data: < ]&#205;&#207;&#183;    W&#205;&#207;&#183;   > 90 5D CD CF B7 01 00 00 90 57 CD CF B7 01 00 00 
{263} normal block at 0x000001B7CFCD6B50, 16 bytes long.
 Data: <&#176;l&#205;&#207;&#183;           > B0 6C CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B7CFCD5D40, 16 bytes long.
 Data: < l&#205;&#207;&#183;           > 88 6C CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B7CFCD04C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001B7CFCD63D0, 16 bytes long.
 Data: <`l&#205;&#207;&#183;           > 60 6C CD CF B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B7CFCD6C60, 992 bytes long.
 Data: <&#208;c&#205;&#207;&#183;   &#192; &#205;&#207;&#183;   > D0 63 CD CF B7 01 00 00 C0 04 CD CF B7 01 00 00 
{95} normal block at 0x000001B7CFCCFE00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001B7CFCCD880, 16 bytes long.
 Data: <@&#227;&#203;&#207;&#183;           > 40 E3 CB CF B7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B7CFCBE340, 40 bytes long.
 Data: < &#216;&#204;&#207;&#183;    &#254;&#204;&#207;&#183;   > 80 D8 CC CF B7 01 00 00 00 FE CC CF B7 01 00 00 
{72} normal block at 0x000001B7CFCCE3C0, 16 bytes long.
 Data: < &#234;%c&#246;           > 80 EA 25 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B7CFCCD830, 16 bytes long.
 Data: <@&#233;%c&#246;           > 40 E9 25 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B7CFCCDE70, 16 bytes long.
 Data: <&#248;W"c&#246;           > F8 57 22 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B7CFCCDC90, 16 bytes long.
 Data: <&#216;W"c&#246;           > D8 57 22 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B7CFCCE050, 16 bytes long.
 Data: <P "c&#246;           > 50 04 22 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B7CFCCD7E0, 16 bytes long.
 Data: <0 "c&#246;           > 30 04 22 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B7CFCCE0A0, 16 bytes long.
 Data: <&#224; "c&#246;           > E0 02 22 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B7CFCCE1E0, 16 bytes long.
 Data: <  "c&#246;           > 10 04 22 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7CFCCD790, 16 bytes long.
 Data: <p "c&#246;           > 70 04 22 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7CFCCE370, 16 bytes long.
 Data: < &#192; c&#246;           > 18 C0 20 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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