Task 38651263

Name test_950-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND9058_0
Workunit 31595681
Created 24 Oct 2026, 1:17:40 UTC
Sent 24 Oct 2026, 1:27:59 UTC
Report deadline 29 Oct 2026, 1:27:59 UTC
Received 24 Oct 2026, 4:26:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611806
Run time 53 min 14 sec
CPU time 47 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.05 MB
Peak swap size 5.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:33:41 (29976): wrapper (7.9.26016): starting
22:33:42 (29976): 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
22:33:43 (29976): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:33:43 (29976): 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\3\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\3\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
23:25:36 (29976): C:/Windows/system32/cmd.exe exited; CPU time 2833.390625
23:25:36 (29976): 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: 38318985 bytes.
Dumping objects ->
{3835229} normal block at 0x000001B7D909D990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001B7D7555660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001B7D7555120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x000001B7D75550B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001B7D7555040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000001B7D90E7130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000001B7D90FF0E0, 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) : {3835140} normal block at 0x000001B7D754FF70, 8 bytes long.
 Data: <  &#135;&#215;&#183;   > 00 00 87 D7 B7 01 00 00 
{3834541} normal block at 0x000001B7D90FF3A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001B7D754FF20, 8 bytes long.
 Data: <&#224;HU&#215;&#183;   > E0 48 55 D7 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B7D7551680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B7D7546BF0, 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 0x000001B7D7556980, 16 bytes long.
 Data: <XnU&#215;&#183;           > 58 6E 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B7D7556660, 16 bytes long.
 Data: <0nU&#215;&#183;           > 30 6E 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B7D7550690, 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 0x000001B7D7555B70, 16 bytes long.
 Data: < nU&#215;&#183;           > 08 6E 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B7D75565C0, 16 bytes long.
 Data: <&#224;mU&#215;&#183;           > E0 6D 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7D7556AC0, 16 bytes long.
 Data: <&#184;mU&#215;&#183;           > B8 6D 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B7D7556930, 16 bytes long.
 Data: < mU&#215;&#183;           > 90 6D 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7D7554FD0, 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 0x000001B7D7555D00, 16 bytes long.
 Data: <&#184;&#147;T&#215;&#183;           > B8 93 54 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7D7550270, 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 0x000001B7D75566B0, 16 bytes long.
 Data: < &#147;T&#215;&#183;           > 90 93 54 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B7D7556A70, 16 bytes long.
 Data: <h&#147;T&#215;&#183;           > 68 93 54 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B7D75568E0, 16 bytes long.
 Data: <@&#147;T&#215;&#183;           > 40 93 54 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B7D7555DA0, 16 bytes long.
 Data: < &#147;T&#215;&#183;           > 18 93 54 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7D7556070, 16 bytes long.
 Data: <&#240;&#146;T&#215;&#183;           > F0 92 54 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7D7556570, 16 bytes long.
 Data: <&#200;&#146;T&#215;&#183;           > C8 92 54 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7D75507B0, 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 0x000001B7D7556250, 16 bytes long.
 Data: <&#160;&#146;T&#215;&#183;           > A0 92 54 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B7D75492A0, 320 bytes long.
 Data: <PbU&#215;&#183;   &#176; U&#215;&#183;   > 50 62 55 D7 B7 01 00 00 B0 07 55 D7 B7 01 00 00 
{277} normal block at 0x000001B7D7556890, 16 bytes long.
 Data: <pmU&#215;&#183;           > 70 6D 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B7D7555D50, 16 bytes long.
 Data: <HmU&#215;&#183;           > 48 6D 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B7D7550510, 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 0x000001B7D75564D0, 16 bytes long.
 Data: < mU&#215;&#183;           > 20 6D 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B7D75506F0, 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 0x000001B7D7556110, 16 bytes long.
 Data: <hlU&#215;&#183;           > 68 6C 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B7D75567A0, 16 bytes long.
 Data: <@lU&#215;&#183;           > 40 6C 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7D7556160, 16 bytes long.
 Data: < lU&#215;&#183;           > 18 6C 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B7D7556610, 16 bytes long.
 Data: <&#240;kU&#215;&#183;           > F0 6B 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7D7555CB0, 16 bytes long.
 Data: <&#200;kU&#215;&#183;           > C8 6B 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7D7556480, 16 bytes long.
 Data: <&#160;kU&#215;&#183;           > A0 6B 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7D7555DF0, 16 bytes long.
 Data: < QU&#215;&#183;           > 90 51 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7D7555190, 40 bytes long.
 Data: <&#240;]U&#215;&#183;   0q &#217;&#183;   > F0 5D 55 D7 B7 01 00 00 30 71 0E D9 B7 01 00 00 
{263} normal block at 0x000001B7D7555EE0, 16 bytes long.
 Data: < kU&#215;&#183;           > 80 6B 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B7D7555FD0, 16 bytes long.
 Data: <XkU&#215;&#183;           > 58 6B 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B7D7550090, 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 0x000001B7D75567F0, 16 bytes long.
 Data: <0kU&#215;&#183;           > 30 6B 55 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B7D7556B30, 992 bytes long.
 Data: <&#240;gU&#215;&#183;     U&#215;&#183;   > F0 67 55 D7 B7 01 00 00 90 00 55 D7 B7 01 00 00 
{95} normal block at 0x000001B7D7550570, 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 0x000001B7D754FD90, 16 bytes long.
 Data: <`&#223;S&#215;&#183;           > 60 DF 53 D7 B7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B7D753DF60, 40 bytes long.
 Data: < &#253;T&#215;&#183;   p U&#215;&#183;   > 90 FD 54 D7 B7 01 00 00 70 05 55 D7 B7 01 00 00 
{72} normal block at 0x000001B7D754FE30, 16 bytes long.
 Data: < &#234;cX&#247;           > 80 EA 63 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B7D754F8E0, 16 bytes long.
 Data: <@&#233;cX&#247;           > 40 E9 63 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B7D754F070, 16 bytes long.
 Data: <&#248;W`X&#247;           > F8 57 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B7D754F390, 16 bytes long.
 Data: <&#216;W`X&#247;           > D8 57 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B7D754F700, 16 bytes long.
 Data: <P `X&#247;           > 50 04 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B7D754F0C0, 16 bytes long.
 Data: <0 `X&#247;           > 30 04 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B7D754F200, 16 bytes long.
 Data: <&#224; `X&#247;           > E0 02 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B7D754F2A0, 16 bytes long.
 Data: <  `X&#247;           > 10 04 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7D754FB10, 16 bytes long.
 Data: <p `X&#247;           > 70 04 60 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7D754FD40, 16 bytes long.
 Data: < &#192;^X&#247;           > 18 C0 5E 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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