Task 38674612

Name test_121-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND6959_0
Workunit 31616643
Created 26 Oct 2026, 5:49:09 UTC
Sent 26 Oct 2026, 5:49:19 UTC
Report deadline 31 Oct 2026, 5:49:19 UTC
Received 26 Oct 2026, 6:12:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602597
Run time 22 min 31 sec
CPU time 16 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,001.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.71 MB
Peak swap size 8.51 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:50:25 (148152): wrapper (7.9.26016): starting
22:50:25 (148152): 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
22:50:26 (148152): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:50:26 (148152): 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
23:12:00 (148152): C:/Windows/system32/cmd.exe exited; CPU time 981.343750
23:12:00 (148152): 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: 29162345 bytes.
Dumping objects ->
{3835198} normal block at 0x000001C6DE3A0C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001C6DE3A12C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001C6DE3A14F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835165} normal block at 0x000001C6DE3A0920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000001C6DE3A0BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835123} normal block at 0x000001C6DE44C2B0, 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) : {3835110} normal block at 0x000001C6DC79B570, 8 bytes long.
 Data: <  u&#220;&#198;   > 00 00 75 DC C6 01 00 00 
{3833959} normal block at 0x000001C6DC79AC60, 8 bytes long.
 Data: <&#176;&#195;x&#220;&#198;   > B0 C3 78 DC C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C6DC78FA50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C6DC78BFB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001C6DC7A3950, 16 bytes long.
 Data: < Cz&#220;&#198;           > 18 43 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C6DC7A2F00, 16 bytes long.
 Data: <&#240;Bz&#220;&#198;           > F0 42 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C6DC79D020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001C6DC7A3B80, 16 bytes long.
 Data: <&#200;Bz&#220;&#198;           > C8 42 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C6DC7A33B0, 16 bytes long.
 Data: <&#160;Bz&#220;&#198;           > A0 42 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C6DC7A3630, 16 bytes long.
 Data: <xBz&#220;&#198;           > 78 42 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C6DC7A34F0, 16 bytes long.
 Data: <PBz&#220;&#198;           > 50 42 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C6DC79EB70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001C6DC7A3130, 16 bytes long.
 Data: <h&#223;x&#220;&#198;           > 68 DF 78 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C6DC79D800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001C6DC7A3A90, 16 bytes long.
 Data: <@&#223;x&#220;&#198;           > 40 DF 78 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C6DC7A3310, 16 bytes long.
 Data: < &#223;x&#220;&#198;           > 18 DF 78 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C6DC7A2DC0, 16 bytes long.
 Data: <&#240;&#222;x&#220;&#198;           > F0 DE 78 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C6DC7A2D20, 16 bytes long.
 Data: <&#200;&#222;x&#220;&#198;           > C8 DE 78 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C6DC7A3A40, 16 bytes long.
 Data: <&#160;&#222;x&#220;&#198;           > A0 DE 78 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C6DC7A3900, 16 bytes long.
 Data: <x&#222;x&#220;&#198;           > 78 DE 78 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C6DC79D680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001C6DC7A34A0, 16 bytes long.
 Data: <P&#222;x&#220;&#198;           > 50 DE 78 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C6DC78DE50, 320 bytes long.
 Data: <&#160;4z&#220;&#198;    &#214;y&#220;&#198;   > A0 34 7A DC C6 01 00 00 80 D6 79 DC C6 01 00 00 
{275} normal block at 0x000001C6DC7A39F0, 16 bytes long.
 Data: <0Bz&#220;&#198;           > 30 42 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C6DC7A2C80, 16 bytes long.
 Data: < Bz&#220;&#198;           > 08 42 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C6DC79D8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001C6DC7A3360, 16 bytes long.
 Data: <&#224;Az&#220;&#198;           > E0 41 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C6DC79D620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001C6DC7A39A0, 16 bytes long.
 Data: <(Az&#220;&#198;           > 28 41 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C6DC7A30E0, 16 bytes long.
 Data: < Az&#220;&#198;           > 00 41 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C6DC7A3180, 16 bytes long.
 Data: <&#216;@z&#220;&#198;           > D8 40 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C6DC7A3540, 16 bytes long.
 Data: <&#176;@z&#220;&#198;           > B0 40 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C6DC7A3810, 16 bytes long.
 Data: < @z&#220;&#198;           > 88 40 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C6DC7A2EB0, 16 bytes long.
 Data: <`@z&#220;&#198;           > 60 40 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C6DC7A3040, 16 bytes long.
 Data: <&#192;&#236;y&#220;&#198;           > C0 EC 79 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C6DC79ECC0, 40 bytes long.
 Data: <@0z&#220;&#198;   &#176;&#194;D&#222;&#198;   > 40 30 7A DC C6 01 00 00 B0 C2 44 DE C6 01 00 00 
{261} normal block at 0x000001C6DC7A2FF0, 16 bytes long.
 Data: <@@z&#220;&#198;           > 40 40 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C6DC7A3B30, 16 bytes long.
 Data: < @z&#220;&#198;           > 18 40 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C6DC79D440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001C6DC7A32C0, 16 bytes long.
 Data: <&#240;?z&#220;&#198;           > F0 3F 7A DC C6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C6DC7A3FF0, 992 bytes long.
 Data: <&#192;2z&#220;&#198;   @&#212;y&#220;&#198;   > C0 32 7A DC C6 01 00 00 40 D4 79 DC C6 01 00 00 
{93} normal block at 0x000001C6DC79D560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001C6DC79AEE0, 16 bytes long.
 Data: < &#235;y&#220;&#198;           > 00 EB 79 DC C6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C6DC79EB00, 40 bytes long.
 Data: <&#224;&#174;y&#220;&#198;   `&#213;y&#220;&#198;   > E0 AE 79 DC C6 01 00 00 60 D5 79 DC C6 01 00 00 
{70} normal block at 0x000001C6DC79AE90, 16 bytes long.
 Data: < &#234;	w&#246;           > 80 EA 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C6DC79B0C0, 16 bytes long.
 Data: <@&#233;	w&#246;           > 40 E9 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C6DC79B610, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C6DC79B840, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C6DC79AF80, 16 bytes long.
 Data: <P  w&#246;           > 50 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C6DC79AE40, 16 bytes long.
 Data: <0  w&#246;           > 30 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C6DC79AB20, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C6DC79B2F0, 16 bytes long.
 Data: <   w&#246;           > 10 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C6DC79B2A0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C6DC79ADF0, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 04 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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