Task 38699417

Name test_824-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND3280_0
Workunit 31639820
Created 4 Nov 2026, 6:47:48 UTC
Sent 4 Nov 2026, 6:47:52 UTC
Report deadline 9 Nov 2026, 6:47:52 UTC
Received 4 Nov 2026, 7:57:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596137
Run time 1 hours 8 min 19 sec
CPU time 1 hours 3 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.61 MB
Peak swap size 3.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:50:01 (9524): wrapper (7.9.26016): starting
07:50:01 (9524): 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
07:50:04 (9524): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:50:04 (9524): 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
08:56:26 (9524): C:/Windows/system32/cmd.exe exited; CPU time 3811.125000
08:56:26 (9524): 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: 46409961 bytes.
Dumping objects ->
{3835420} normal block at 0x00000219A69364E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x00000219A6935DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835398} normal block at 0x00000219A6935980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835387} normal block at 0x00000219A6935BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x00000219A4CDB100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835345} normal block at 0x00000219A684B9D0, 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) : {3835332} normal block at 0x00000219A4CD63A0, 8 bytes long.
 Data: <  q&#166;    > 00 00 71 A6 19 02 00 00 
{3833953} normal block at 0x00000219A4CD6670, 8 bytes long.
 Data: <&#160;L&#147;&#166;    > A0 4C 93 A6 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000219A4CE1020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000219A4CCAD90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000219A4CE26F0, 16 bytes long.
 Data: <X6&#206;&#164;            > 58 36 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000219A4CE2560, 16 bytes long.
 Data: <06&#206;&#164;            > 30 36 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000219A4CDC9B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000219A4CE2150, 16 bytes long.
 Data: < 6&#206;&#164;            > 08 36 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000219A4CE2100, 16 bytes long.
 Data: <&#224;5&#206;&#164;            > E0 35 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000219A4CE2380, 16 bytes long.
 Data: <&#184;5&#206;&#164;            > B8 35 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000219A4CE2BF0, 16 bytes long.
 Data: < 5&#206;&#164;            > 90 35 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000219A4CDB6B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000219A4CE20B0, 16 bytes long.
 Data: <X&#196;&#205;&#164;            > 58 C4 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000219A4CDC5F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000219A4CE2CE0, 16 bytes long.
 Data: <0&#196;&#205;&#164;            > 30 C4 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000219A4CE2BA0, 16 bytes long.
 Data: < &#196;&#205;&#164;            > 08 C4 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000219A4CE2E20, 16 bytes long.
 Data: <&#224;&#195;&#205;&#164;            > E0 C3 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000219A4CE2920, 16 bytes long.
 Data: <&#184;&#195;&#205;&#164;            > B8 C3 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000219A4CE2330, 16 bytes long.
 Data: < &#195;&#205;&#164;            > 90 C3 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000219A4CE24C0, 16 bytes long.
 Data: <h&#195;&#205;&#164;            > 68 C3 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000219A4CDD1F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000219A4CE2060, 16 bytes long.
 Data: <@&#195;&#205;&#164;            > 40 C3 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000219A4CDC340, 320 bytes long.
 Data: <` &#206;&#164;    &#240;&#209;&#205;&#164;    > 60 20 CE A4 19 02 00 00 F0 D1 CD A4 19 02 00 00 
{272} normal block at 0x00000219A4CE2B00, 16 bytes long.
 Data: <p5&#206;&#164;            > 70 35 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000219A4CE2010, 16 bytes long.
 Data: <H5&#206;&#164;            > 48 35 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000219A4CDD070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000219A4CE2880, 16 bytes long.
 Data: < 5&#206;&#164;            > 20 35 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000219A4CDC530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000219A4CE2D80, 16 bytes long.
 Data: <h4&#206;&#164;            > 68 34 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000219A4CE22E0, 16 bytes long.
 Data: <@4&#206;&#164;            > 40 34 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000219A4CE2830, 16 bytes long.
 Data: < 4&#206;&#164;            > 18 34 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000219A4CE2A60, 16 bytes long.
 Data: <&#240;3&#206;&#164;            > F0 33 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000219A4CE27E0, 16 bytes long.
 Data: <&#200;3&#206;&#164;            > C8 33 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000219A4CE26A0, 16 bytes long.
 Data: <&#160;3&#206;&#164;            > A0 33 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000219A4CE1FC0, 16 bytes long.
 Data: <@&#182;&#205;&#164;            > 40 B6 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000219A4CDB640, 40 bytes long.
 Data: <&#192; &#206;&#164;    &#208;&#185;&#132;&#166;    > C0 1F CE A4 19 02 00 00 D0 B9 84 A6 19 02 00 00 
{258} normal block at 0x00000219A4CE1F70, 16 bytes long.
 Data: < 3&#206;&#164;            > 80 33 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000219A4CE2B50, 16 bytes long.
 Data: <X3&#206;&#164;            > 58 33 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000219A4CDCDD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000219A4CE2290, 16 bytes long.
 Data: <03&#206;&#164;            > 30 33 CE A4 19 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000219A4CE3330, 992 bytes long.
 Data: < "&#206;&#164;    &#208;&#205;&#205;&#164;    > 90 22 CE A4 19 02 00 00 D0 CD CD A4 19 02 00 00 
{90} normal block at 0x00000219A4CDC890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000219A4CD6A30, 16 bytes long.
 Data: < &#180;&#205;&#164;            > 10 B4 CD A4 19 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000219A4CDB410, 40 bytes long.
 Data: <0j&#205;&#164;     &#200;&#205;&#164;    > 30 6A CD A4 19 02 00 00 90 C8 CD A4 19 02 00 00 
{67} normal block at 0x00000219A4CD71B0, 16 bytes long.
 Data: < &#234;&#154;B&#246;           > 80 EA 9A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000219A4CD6F80, 16 bytes long.
 Data: <@&#233;&#154;B&#246;           > 40 E9 9A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000219A4CD6BC0, 16 bytes long.
 Data: <&#248;W&#151;B&#246;           > F8 57 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000219A4CD6F30, 16 bytes long.
 Data: <&#216;W&#151;B&#246;           > D8 57 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000219A4CD6C10, 16 bytes long.
 Data: <P &#151;B&#246;           > 50 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000219A4CD6DF0, 16 bytes long.
 Data: <0 &#151;B&#246;           > 30 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000219A4CD6850, 16 bytes long.
 Data: <&#224; &#151;B&#246;           > E0 02 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000219A4CD6DA0, 16 bytes long.
 Data: <  &#151;B&#246;           > 10 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000219A4CD67B0, 16 bytes long.
 Data: <p &#151;B&#246;           > 70 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000219A4CD6EE0, 16 bytes long.
 Data: < &#192;&#149;B&#246;           > 18 C0 95 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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