Task 38677571

Name test_935-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND7201_0
Workunit 31619439
Created 26 Oct 2026, 14:43:23 UTC
Sent 26 Oct 2026, 14:43:34 UTC
Report deadline 31 Oct 2026, 14:43:34 UTC
Received 26 Oct 2026, 15:59:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609406
Run time 1 hours 4 min 5 sec
CPU time 1 hours 1 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,072.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.63 MB
Peak swap size 9.74 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:56:16 (23672): wrapper (7.9.26016): starting
07:56:16 (23672): 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
07:56:20 (23672): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:56:20 (23672): 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
08:58:21 (23672): C:/Windows/system32/cmd.exe exited; CPU time 3663.281250
08:58:21 (23672): 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: 74595955 bytes.
Dumping objects ->
{3835195} normal block at 0x000001D7D1F4BFC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001D7D1F4C2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001D7D1F4BE70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000001D7D02C4B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000001D7D02C49B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000001D7D1F94760, 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) : {3835107} normal block at 0x000001D7D02BE650, 8 bytes long.
 Data: <  $&#208;&#215;   > 00 00 24 D0 D7 01 00 00 
{3833957} normal block at 0x000001D7D02BF370, 8 bytes long.
 Data: < - &#210;&#215;   > 90 2D 02 D2 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D7D02C09E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D7D02AE9D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D7D02C55C0, 16 bytes long.
 Data: <&#232;R,&#208;&#215;           > E8 52 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D7D02C59D0, 16 bytes long.
 Data: <&#192;R,&#208;&#215;           > C0 52 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D7D02BF4D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D7D02C5700, 16 bytes long.
 Data: < R,&#208;&#215;           > 98 52 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D7D02C5570, 16 bytes long.
 Data: <pR,&#208;&#215;           > 70 52 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D7D02C5D40, 16 bytes long.
 Data: <HR,&#208;&#215;           > 48 52 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D7D02C5520, 16 bytes long.
 Data: < R,&#208;&#215;           > 20 52 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D7D02C4780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D7D02C54D0, 16 bytes long.
 Data: <&#168;&#181;*&#208;&#215;           > A8 B5 2A D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D7D02BFFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D7D02C5840, 16 bytes long.
 Data: < &#181;*&#208;&#215;           > 80 B5 2A D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D7D02C5480, 16 bytes long.
 Data: <X&#181;*&#208;&#215;           > 58 B5 2A D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D7D02C5F70, 16 bytes long.
 Data: <0&#181;*&#208;&#215;           > 30 B5 2A D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D7D02C5D90, 16 bytes long.
 Data: < &#181;*&#208;&#215;           > 08 B5 2A D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D7D02C5E80, 16 bytes long.
 Data: <&#224;&#180;*&#208;&#215;           > E0 B4 2A D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D7D02C61F0, 16 bytes long.
 Data: <&#184;&#180;*&#208;&#215;           > B8 B4 2A D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D7D02BF770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D7D02C5E30, 16 bytes long.
 Data: < &#180;*&#208;&#215;           > 90 B4 2A D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D7D02AB490, 320 bytes long.
 Data: <0^,&#208;&#215;   p&#247;+&#208;&#215;   > 30 5E 2C D0 D7 01 00 00 70 F7 2B D0 D7 01 00 00 
{274} normal block at 0x000001D7D02C6100, 16 bytes long.
 Data: < R,&#208;&#215;           > 00 52 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D7D02C62E0, 16 bytes long.
 Data: <&#216;Q,&#208;&#215;           > D8 51 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D7D02C01F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D7D02C6380, 16 bytes long.
 Data: <&#176;Q,&#208;&#215;           > B0 51 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D7D02BF710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D7D02C6290, 16 bytes long.
 Data: <&#248;P,&#208;&#215;           > F8 50 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D7D02C5AC0, 16 bytes long.
 Data: <&#208;P,&#208;&#215;           > D0 50 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D7D02C5F20, 16 bytes long.
 Data: <&#168;P,&#208;&#215;           > A8 50 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D7D02C5CA0, 16 bytes long.
 Data: < P,&#208;&#215;           > 80 50 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D7D02C5C50, 16 bytes long.
 Data: <XP,&#208;&#215;           > 58 50 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7D02BF140, 16 bytes long.
 Data: <0P,&#208;&#215;           > 30 50 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D7D02BEE70, 16 bytes long.
 Data: <pD,&#208;&#215;           > 70 44 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D7D02C4470, 40 bytes long.
 Data: <p&#238;+&#208;&#215;   `G&#249;&#209;&#215;   > 70 EE 2B D0 D7 01 00 00 60 47 F9 D1 D7 01 00 00 
{260} normal block at 0x000001D7D02BED30, 16 bytes long.
 Data: < P,&#208;&#215;           > 10 50 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D7D02BE7E0, 16 bytes long.
 Data: <&#232;O,&#208;&#215;           > E8 4F 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D7D02BF830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D7D02BE600, 16 bytes long.
 Data: <&#192;O,&#208;&#215;           > C0 4F 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D7D02C4FC0, 992 bytes long.
 Data: < &#230;+&#208;&#215;   0&#248;+&#208;&#215;   > 00 E6 2B D0 D7 01 00 00 30 F8 2B D0 D7 01 00 00 
{92} normal block at 0x000001D7D02C0370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D7D02BED80, 16 bytes long.
 Data: <`H,&#208;&#215;           > 60 48 2C D0 D7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D7D02C4860, 40 bytes long.
 Data: < &#237;+&#208;&#215;   p ,&#208;&#215;   > 80 ED 2B D0 D7 01 00 00 70 03 2C D0 D7 01 00 00 
{69} normal block at 0x000001D7D02BE790, 16 bytes long.
 Data: < &#234;{&#199;&#247;           > 80 EA 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D7D02BE4C0, 16 bytes long.
 Data: <@&#233;{&#199;&#247;           > 40 E9 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D7D02BE920, 16 bytes long.
 Data: <&#248;Wx&#199;&#247;           > F8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D7D02BE5B0, 16 bytes long.
 Data: <&#216;Wx&#199;&#247;           > D8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D7D02BEDD0, 16 bytes long.
 Data: <P x&#199;&#247;           > 50 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D7D02BE8D0, 16 bytes long.
 Data: <0 x&#199;&#247;           > 30 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D7D02BE9C0, 16 bytes long.
 Data: <&#224; x&#199;&#247;           > E0 02 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D7D02BF2D0, 16 bytes long.
 Data: <  x&#199;&#247;           > 10 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D7D02BF410, 16 bytes long.
 Data: <p x&#199;&#247;           > 70 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D7D02BEA60, 16 bytes long.
 Data: < &#192;v&#199;&#247;           > 18 C0 76 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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