Task 38683274

Name test_426-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND5205_0
Workunit 31624848
Created 27 Oct 2026, 11:13:25 UTC
Sent 27 Oct 2026, 11:13:26 UTC
Report deadline 1 Nov 2026, 11:13:26 UTC
Received 27 Oct 2026, 14:45:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652180
Run time 52 min 40 sec
CPU time 51 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,742.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.86 MB
Peak swap size 14.28 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:54:02 (19472): wrapper (7.9.26016): starting
14:54:02 (19472): 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
14:54:04 (19472): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:54:04 (19472): 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\72\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\72\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
15:44:38 (19472): C:/Windows/system32/cmd.exe exited; CPU time 3068.625000
15:44:38 (19472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 54611107 bytes.
Dumping objects ->
{3835218} normal block at 0x0000018B8DDE8DA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000018B8DDE90B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000018B8DDE92E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835185} normal block at 0x0000018B8DDE9190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000018B8DDE8710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835143} normal block at 0x0000018B8DD8D850, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x0000018B8DDEEEF0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835129} normal block at 0x0000018B8BF06D20, 8 bytes long.
 Data: <  &#159; &#139;   > 00 00 9F 8D 8B 01 00 00 
{3834528} normal block at 0x0000018B8DDEF3C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000018B8BF06140, 8 bytes long.
 Data: <&#208;&#155;&#222; &#139;   > D0 9B DE 8D 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000018B8BF10F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018B8BEF5C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000018B8BF125D0, 16 bytes long.
 Data: <&#168;1&#241;&#139;&#139;           > A8 31 F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018B8BF12C60, 16 bytes long.
 Data: < 1&#241;&#139;&#139;           > 80 31 F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018B8BF076D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000018B8BF12210, 16 bytes long.
 Data: <X1&#241;&#139;&#139;           > 58 31 F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018B8BF12120, 16 bytes long.
 Data: <01&#241;&#139;&#139;           > 30 31 F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B8BF120D0, 16 bytes long.
 Data: < 1&#241;&#139;&#139;           > 08 31 F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018B8BF12350, 16 bytes long.
 Data: <&#224;0&#241;&#139;&#139;           > E0 30 F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018B8BF0BD70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000018B8BF11E50, 16 bytes long.
 Data: <&#232;[&#239;&#139;&#139;           > E8 5B EF 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018B8BF07DF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000018B8BF121C0, 16 bytes long.
 Data: <&#192;[&#239;&#139;&#139;           > C0 5B EF 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018B8BF12580, 16 bytes long.
 Data: < [&#239;&#139;&#139;           > 98 5B EF 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B8BF12990, 16 bytes long.
 Data: <p[&#239;&#139;&#139;           > 70 5B EF 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018B8BF123A0, 16 bytes long.
 Data: <H[&#239;&#139;&#139;           > 48 5B EF 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018B8BF127B0, 16 bytes long.
 Data: < [&#239;&#139;&#139;           > 20 5B EF 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018B8BF12940, 16 bytes long.
 Data: <&#248;Z&#239;&#139;&#139;           > F8 5A EF 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018B8BF07910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000018B8BF12710, 16 bytes long.
 Data: <&#208;Z&#239;&#139;&#139;           > D0 5A EF 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018B8BEF5AD0, 320 bytes long.
 Data: < '&#241;&#139;&#139;    y&#240;&#139;&#139;   > 10 27 F1 8B 8B 01 00 00 10 79 F0 8B 8B 01 00 00 
{269} normal block at 0x0000018B8BF11F90, 16 bytes long.
 Data: <&#192;0&#241;&#139;&#139;           > C0 30 F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018B8BF12BC0, 16 bytes long.
 Data: < 0&#241;&#139;&#139;           > 98 30 F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B8BF073D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000018B8BF12B70, 16 bytes long.
 Data: <p0&#241;&#139;&#139;           > 70 30 F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B8BF07D90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000018B8BF12170, 16 bytes long.
 Data: <&#184;/&#241;&#139;&#139;           > B8 2F F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018B8BF12AD0, 16 bytes long.
 Data: < /&#241;&#139;&#139;           > 90 2F F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018B8BF124E0, 16 bytes long.
 Data: <h/&#241;&#139;&#139;           > 68 2F F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018B8BF12080, 16 bytes long.
 Data: <@/&#241;&#139;&#139;           > 40 2F F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018B8BF11E00, 16 bytes long.
 Data: < /&#241;&#139;&#139;           > 18 2F F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018B8BF11EA0, 16 bytes long.
 Data: <&#240;.&#241;&#139;&#139;           > F0 2E F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018B8BF128F0, 16 bytes long.
 Data: <P&#190;&#240;&#139;&#139;           > 50 BE F0 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018B8BF0BE50, 40 bytes long.
 Data: <&#240;(&#241;&#139;&#139;   P&#216;&#216; &#139;   > F0 28 F1 8B 8B 01 00 00 50 D8 D8 8D 8B 01 00 00 
{255} normal block at 0x0000018B8BF11EF0, 16 bytes long.
 Data: <&#208;.&#241;&#139;&#139;           > D0 2E F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018B8BF122B0, 16 bytes long.
 Data: <&#168;.&#241;&#139;&#139;           > A8 2E F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018B8BF074F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000018B8BF11FE0, 16 bytes long.
 Data: < .&#241;&#139;&#139;           > 80 2E F1 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000018B8BF12E80, 992 bytes long.
 Data: <&#224; &#241;&#139;&#139;   &#240;t&#240;&#139;&#139;   > E0 1F F1 8B 8B 01 00 00 F0 74 F0 8B 8B 01 00 00 
{87} normal block at 0x0000018B8BF07850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000018B8BF061E0, 16 bytes long.
 Data: < &#196;&#240;&#139;&#139;           > 00 C4 F0 8B 8B 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000018B8BF0C400, 40 bytes long.
 Data: <&#224;a&#240;&#139;&#139;   Px&#240;&#139;&#139;   > E0 61 F0 8B 8B 01 00 00 50 78 F0 8B 8B 01 00 00 
{64} normal block at 0x0000018B8BF069B0, 16 bytes long.
 Data: < &#234;&#224;&#209;&#247;           > 80 EA E0 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018B8BF06D70, 16 bytes long.
 Data: <@&#233;&#224;&#209;&#247;           > 40 E9 E0 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018B8BF06BE0, 16 bytes long.
 Data: <&#248;W&#221;&#209;&#247;           > F8 57 DD D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018B8BF06820, 16 bytes long.
 Data: <&#216;W&#221;&#209;&#247;           > D8 57 DD D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018B8BF066E0, 16 bytes long.
 Data: <P &#221;&#209;&#247;           > 50 04 DD D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018B8BF06E60, 16 bytes long.
 Data: <0 &#221;&#209;&#247;           > 30 04 DD D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018B8BF06AA0, 16 bytes long.
 Data: <&#224; &#221;&#209;&#247;           > E0 02 DD D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018B8BF060F0, 16 bytes long.
 Data: <  &#221;&#209;&#247;           > 10 04 DD D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018B8BF06B90, 16 bytes long.
 Data: <p &#221;&#209;&#247;           > 70 04 DD D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018B8BF067D0, 16 bytes long.
 Data: < &#192;&#219;&#209;&#247;           > 18 C0 DB D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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