Task 38684618

Name test_442-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND2375_0
Workunit 31626126
Created 27 Oct 2026, 17:11:34 UTC
Sent 27 Oct 2026, 17:11:37 UTC
Report deadline 1 Nov 2026, 17:11:37 UTC
Received 27 Oct 2026, 18:35:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652497
Run time 1 hours 7 min 29 sec
CPU time 1 hours 7 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 57,419.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.47 MB
Peak swap size 13.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:15:01 (7772): wrapper (7.9.26016): starting
13:15:01 (7772): 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
13:15:02 (7772): Library/usr/bin/tar.exe exited; CPU time 3096.343750
13:15:02 (7772): 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\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 'C:\ProgramData\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
13:35:19 (7772): C:/Windows/system32/cmd.exe exited; CPU time 952.843750
13:35:19 (7772): 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: 22668233 bytes.
Dumping objects ->
{3835193} normal block at 0x000001D33D18D3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001D33D18CD90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001D33D18D1F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835160} normal block at 0x000001D33D18D650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000001D33D18D730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835118} normal block at 0x000001D33EE7F5B0, 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) : {3835105} normal block at 0x000001D33D17C860, 8 bytes long.
 Data: <   =&#211;   > 00 00 14 3D D3 01 00 00 
{3833951} normal block at 0x000001D33D17C360, 8 bytes long.
 Data: <@&#234;&#216;>&#211;   > 40 EA D8 3E D3 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D33D17D780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D33D17A4B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001D33D18E490, 16 bytes long.
 Data: < &#238; =&#211;           > 18 EE 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D33D18DBD0, 16 bytes long.
 Data: <&#240;&#237; =&#211;           > F0 ED 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D33D18A490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001D33D18E850, 16 bytes long.
 Data: <&#200;&#237; =&#211;           > C8 ED 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D33D18EA30, 16 bytes long.
 Data: <&#160;&#237; =&#211;           > A0 ED 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D33D18E7B0, 16 bytes long.
 Data: <x&#237; =&#211;           > 78 ED 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D33D18DF90, 16 bytes long.
 Data: <P&#237; =&#211;           > 50 ED 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D33D189B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001D33D18E9E0, 16 bytes long.
 Data: <8&#186; =&#211;           > 38 BA 17 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D33D18A970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001D33D18E030, 16 bytes long.
 Data: < &#186; =&#211;           > 10 BA 17 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D33D18DD60, 16 bytes long.
 Data: <&#232;&#185; =&#211;           > E8 B9 17 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D33D18E8F0, 16 bytes long.
 Data: <&#192;&#185; =&#211;           > C0 B9 17 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D33D18E170, 16 bytes long.
 Data: < &#185; =&#211;           > 98 B9 17 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D33D18E530, 16 bytes long.
 Data: <p&#185; =&#211;           > 70 B9 17 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D33D18E760, 16 bytes long.
 Data: <H&#185; =&#211;           > 48 B9 17 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D33D18AF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001D33D18E6C0, 16 bytes long.
 Data: < &#185; =&#211;           > 20 B9 17 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D33D17B920, 320 bytes long.
 Data: <&#192;&#230; =&#211;    &#175; =&#211;   > C0 E6 18 3D D3 01 00 00 10 AF 18 3D D3 01 00 00 
{271} normal block at 0x000001D33D18DC20, 16 bytes long.
 Data: <0&#237; =&#211;           > 30 ED 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D33D18E3F0, 16 bytes long.
 Data: < &#237; =&#211;           > 08 ED 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D33D18AC10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001D33D18E120, 16 bytes long.
 Data: <&#224;&#236; =&#211;           > E0 EC 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D33D18ADF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001D33D18E3A0, 16 bytes long.
 Data: <(&#236; =&#211;           > 28 EC 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D33D18E080, 16 bytes long.
 Data: < &#236; =&#211;           > 00 EC 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D33D18DEA0, 16 bytes long.
 Data: <&#216;&#235; =&#211;           > D8 EB 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D33D18DF40, 16 bytes long.
 Data: <&#176;&#235; =&#211;           > B0 EB 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D33D18DEF0, 16 bytes long.
 Data: < &#235; =&#211;           > 88 EB 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D33D18E990, 16 bytes long.
 Data: <`&#235; =&#211;           > 60 EB 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D33D18E670, 16 bytes long.
 Data: < &#158; =&#211;           > 20 9E 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D33D189E20, 40 bytes long.
 Data: <p&#230; =&#211;   &#176;&#245;&#231;>&#211;   > 70 E6 18 3D D3 01 00 00 B0 F5 E7 3E D3 01 00 00 
{257} normal block at 0x000001D33D18E300, 16 bytes long.
 Data: <@&#235; =&#211;           > 40 EB 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D33D18E2B0, 16 bytes long.
 Data: < &#235; =&#211;           > 18 EB 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D33D18A0D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001D33D18DE50, 16 bytes long.
 Data: <&#240;&#234; =&#211;           > F0 EA 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D33D18EAF0, 992 bytes long.
 Data: <P&#222; =&#211;   &#208;&#160; =&#211;   > 50 DE 18 3D D3 01 00 00 D0 A0 18 3D D3 01 00 00 
{89} normal block at 0x000001D33D18A190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001D33D17D170, 16 bytes long.
 Data: <@  =&#211;           > 40 9D 18 3D D3 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D33D189D40, 40 bytes long.
 Data: <p&#209; =&#211;    &#161; =&#211;   > 70 D1 17 3D D3 01 00 00 90 A1 18 3D D3 01 00 00 
{66} normal block at 0x000001D33D17C310, 16 bytes long.
 Data: < &#234;/&#232;&#246;           > 80 EA 2F E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D33D17D210, 16 bytes long.
 Data: <@&#233;/&#232;&#246;           > 40 E9 2F E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D33D17D080, 16 bytes long.
 Data: <&#248;W,&#232;&#246;           > F8 57 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D33D17C680, 16 bytes long.
 Data: <&#216;W,&#232;&#246;           > D8 57 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D33D17D260, 16 bytes long.
 Data: <P ,&#232;&#246;           > 50 04 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D33D17CFE0, 16 bytes long.
 Data: <0 ,&#232;&#246;           > 30 04 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D33D17CEF0, 16 bytes long.
 Data: <&#224; ,&#232;&#246;           > E0 02 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D33D17CBD0, 16 bytes long.
 Data: <  ,&#232;&#246;           > 10 04 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D33D17CEA0, 16 bytes long.
 Data: <p ,&#232;&#246;           > 70 04 2C E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D33D17C810, 16 bytes long.
 Data: < &#192;*&#232;&#246;           > 18 C0 2A E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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