Task 38683170

Name test_882-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND9604_0
Workunit 31624748
Created 27 Oct 2026, 10:45:52 UTC
Sent 27 Oct 2026, 10:45:56 UTC
Report deadline 1 Nov 2026, 10:45:56 UTC
Received 27 Oct 2026, 11:14:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648521
Run time 25 min 28 sec
CPU time 24 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,690.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.28 MB
Peak swap size 9.79 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:46:57 (3900): wrapper (7.9.26016): starting
06:46:57 (3900): 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
06:46:58 (3900): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:46:58 (3900): 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\1\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\1\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
07:11:37 (3900): C:/Windows/system32/cmd.exe exited; CPU time 1450.812500
07:11:37 (3900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 22806463 bytes.
Dumping objects ->
{3835280} normal block at 0x000001DE30FA46B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001DE30FA49C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001DE30FA4B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000001DE30FA45D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001DE30FA4560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000001DE32DDA5E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001DE30FFDCA0, 140 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) : {3835191} normal block at 0x000001DE30F9EED0, 8 bytes long.
 Data: <  K1&#222;   > 00 00 4B 31 DE 01 00 00 
{3834567} normal block at 0x000001DE30FFD210, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001DE30F9EE80, 8 bytes long.
 Data: <&#192;G&#230;2&#222;   > C0 47 E6 32 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DE30FA12B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DE30F96120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001DE30FA61C0, 16 bytes long.
 Data: < U&#250;0&#222;           > 88 55 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE30FA64E0, 16 bytes long.
 Data: <`U&#250;0&#222;           > 60 55 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE30F9FF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001DE30FA5AE0, 16 bytes long.
 Data: <8U&#250;0&#222;           > 38 55 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE30FA5D60, 16 bytes long.
 Data: < U&#250;0&#222;           > 10 55 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DE30FA57C0, 16 bytes long.
 Data: <&#232;T&#250;0&#222;           > E8 54 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE30FA5E00, 16 bytes long.
 Data: <&#192;T&#250;0&#222;           > C0 54 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DE30FA4A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001DE30FA6300, 16 bytes long.
 Data: <  &#249;0&#222;           > 18 8F F9 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE30F9F7E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001DE30FA6350, 16 bytes long.
 Data: <&#240;&#142;&#249;0&#222;           > F0 8E F9 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE30FA5E50, 16 bytes long.
 Data: <&#200;&#142;&#249;0&#222;           > C8 8E F9 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE30FA5770, 16 bytes long.
 Data: <&#160;&#142;&#249;0&#222;           > A0 8E F9 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE30FA6120, 16 bytes long.
 Data: <x&#142;&#249;0&#222;           > 78 8E F9 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE30FA5A90, 16 bytes long.
 Data: <P&#142;&#249;0&#222;           > 50 8E F9 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE30FA5D10, 16 bytes long.
 Data: <(&#142;&#249;0&#222;           > 28 8E F9 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DE30F9FD80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001DE30FA5A40, 16 bytes long.
 Data: < &#142;&#249;0&#222;           > 00 8E F9 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE30F98E00, 320 bytes long.
 Data: <@Z&#250;0&#222;    &#253;&#249;0&#222;   > 40 5A FA 30 DE 01 00 00 80 FD F9 30 DE 01 00 00 
{273} normal block at 0x000001DE30FA5B30, 16 bytes long.
 Data: <&#160;T&#250;0&#222;           > A0 54 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE30FA6490, 16 bytes long.
 Data: <xT&#250;0&#222;           > 78 54 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE30F9FEA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001DE30FA5C70, 16 bytes long.
 Data: <PT&#250;0&#222;           > 50 54 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE30F9F780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001DE30FA59F0, 16 bytes long.
 Data: < S&#250;0&#222;           > 98 53 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE30FA5720, 16 bytes long.
 Data: <pS&#250;0&#222;           > 70 53 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE30FA6170, 16 bytes long.
 Data: <HS&#250;0&#222;           > 48 53 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE30FA5DB0, 16 bytes long.
 Data: < S&#250;0&#222;           > 20 53 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE30FA65D0, 16 bytes long.
 Data: <&#248;R&#250;0&#222;           > F8 52 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DE30F9F060, 16 bytes long.
 Data: <&#208;R&#250;0&#222;           > D0 52 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE30F9F010, 16 bytes long.
 Data: < G&#250;0&#222;           > 20 47 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DE30FA4720, 40 bytes long.
 Data: < &#240;&#249;0&#222;   &#224;&#165;&#221;2&#222;   > 10 F0 F9 30 DE 01 00 00 E0 A5 DD 32 DE 01 00 00 
{259} normal block at 0x000001DE30F9EF70, 16 bytes long.
 Data: <&#176;R&#250;0&#222;           > B0 52 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE30F9EF20, 16 bytes long.
 Data: < R&#250;0&#222;           > 88 52 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DE30F9FB40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001DE30F9E980, 16 bytes long.
 Data: <`R&#250;0&#222;           > 60 52 FA 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DE30FA5260, 992 bytes long.
 Data: < &#233;&#249;0&#222;   @&#251;&#249;0&#222;   > 80 E9 F9 30 DE 01 00 00 40 FB F9 30 DE 01 00 00 
{91} normal block at 0x000001DE30F9FC60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001DE30F9E9D0, 16 bytes long.
 Data: <P&#220;&#248;0&#222;           > 50 DC F8 30 DE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DE30F8DC50, 40 bytes long.
 Data: <&#208;&#233;&#249;0&#222;   `&#252;&#249;0&#222;   > D0 E9 F9 30 DE 01 00 00 60 FC F9 30 DE 01 00 00 
{68} normal block at 0x000001DE30F9E610, 16 bytes long.
 Data: < &#234;H{&#247;           > 80 EA 48 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE30F9EBB0, 16 bytes long.
 Data: <@&#233;H{&#247;           > 40 E9 48 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE30F9EB60, 16 bytes long.
 Data: <&#248;WE{&#247;           > F8 57 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE30F9E700, 16 bytes long.
 Data: <&#216;WE{&#247;           > D8 57 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE30F9ED90, 16 bytes long.
 Data: <P E{&#247;           > 50 04 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE30F9F240, 16 bytes long.
 Data: <0 E{&#247;           > 30 04 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE30F9ECA0, 16 bytes long.
 Data: <&#224; E{&#247;           > E0 02 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DE30F9E750, 16 bytes long.
 Data: <  E{&#247;           > 10 04 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DE30F9EE30, 16 bytes long.
 Data: <p E{&#247;           > 70 04 45 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DE30F9F1F0, 16 bytes long.
 Data: < &#192;C{&#247;           > 18 C0 43 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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