Task 38683146

Name test_702-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND5484_0
Workunit 31624725
Created 27 Oct 2026, 10:37:25 UTC
Sent 27 Oct 2026, 10:37:30 UTC
Report deadline 1 Nov 2026, 10:37:30 UTC
Received 27 Oct 2026, 11:33:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653700
Run time 46 min 44 sec
CPU time 41 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.28 MB
Peak swap size 5.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
11:47:13 (13976): wrapper (7.9.26016): starting
11:47:13 (13976): 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
11:47:15 (13976): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:47:15 (13976): 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\11\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\11\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
12:32:30 (13976): C:/Windows/system32/cmd.exe exited; CPU time 2501.203125
12:32:30 (13976): 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: 56261575 bytes.
Dumping objects ->
{3835277} normal block at 0x0000025B50A6B900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000025B50A6BC80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000025B50A6B890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x0000025B50A6BB30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000025B4ED17210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x0000025B509CF6F0, 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) : {3835189} normal block at 0x0000025B4ED0BE80, 8 bytes long.
 Data: <   O[   > 00 00 17 4F 5B 02 00 00 
{3833985} normal block at 0x0000025B4ED0CC40, 8 bytes long.
 Data: < &#169;&#166;P[   > 10 A9 A6 50 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x0000025B4ED11C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000025B4ED085F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x0000025B4ED17C90, 16 bytes long.
 Data: < &#137;&#209;N[           > 88 89 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000025B4ED17FB0, 16 bytes long.
 Data: <`&#137;&#209;N[           > 60 89 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000025B4ED13640, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x0000025B4ED17A10, 16 bytes long.
 Data: <8&#137;&#209;N[           > 38 89 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000025B4ED17DD0, 16 bytes long.
 Data: < &#137;&#209;N[           > 10 89 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000025B4ED176A0, 16 bytes long.
 Data: <&#232; &#209;N[           > E8 88 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025B4ED184B0, 16 bytes long.
 Data: <&#192; &#209;N[           > C0 88 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025B4ED16F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x0000025B4ED179C0, 16 bytes long.
 Data: < &#250;&#207;N[           > 98 FA CF 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025B4ED13C40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x0000025B4ED17970, 16 bytes long.
 Data: <p&#250;&#207;N[           > 70 FA CF 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025B4ED18410, 16 bytes long.
 Data: <H&#250;&#207;N[           > 48 FA CF 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025B4ED17B00, 16 bytes long.
 Data: < &#250;&#207;N[           > 20 FA CF 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025B4ED17CE0, 16 bytes long.
 Data: <&#248;&#249;&#207;N[           > F8 F9 CF 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025B4ED18460, 16 bytes long.
 Data: <&#208;&#249;&#207;N[           > D0 F9 CF 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025B4ED17B50, 16 bytes long.
 Data: <&#168;&#249;&#207;N[           > A8 F9 CF 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025B4ED140C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x0000025B4ED18320, 16 bytes long.
 Data: < &#249;&#207;N[           > 80 F9 CF 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025B4ECFF980, 320 bytes long.
 Data: < &#131;&#209;N[   &#192;@&#209;N[   > 20 83 D1 4E 5B 02 00 00 C0 40 D1 4E 5B 02 00 00 
{288} normal block at 0x0000025B4ED17F60, 16 bytes long.
 Data: <&#160; &#209;N[           > A0 88 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025B4ED178D0, 16 bytes long.
 Data: <x &#209;N[           > 78 88 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025B4ED14240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x0000025B4ED183C0, 16 bytes long.
 Data: <P &#209;N[           > 50 88 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025B4ED13520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x0000025B4ED182D0, 16 bytes long.
 Data: < &#135;&#209;N[           > 98 87 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025B4ED17D30, 16 bytes long.
 Data: <p&#135;&#209;N[           > 70 87 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025B4ED17BA0, 16 bytes long.
 Data: <H&#135;&#209;N[           > 48 87 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025B4ED17C40, 16 bytes long.
 Data: < &#135;&#209;N[           > 20 87 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025B4ED180F0, 16 bytes long.
 Data: <&#248;&#134;&#209;N[           > F8 86 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025B4ED17830, 16 bytes long.
 Data: <&#208;&#134;&#209;N[           > D0 86 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025B4ED18190, 16 bytes long.
 Data: < u&#209;N[           > 20 75 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025B4ED17520, 40 bytes long.
 Data: <  &#209;N[   &#240;&#246;&#156;P[   > 90 81 D1 4E 5B 02 00 00 F0 F6 9C 50 5B 02 00 00 
{274} normal block at 0x0000025B4ED17E70, 16 bytes long.
 Data: <&#176;&#134;&#209;N[           > B0 86 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025B4ED177E0, 16 bytes long.
 Data: < &#134;&#209;N[           > 88 86 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025B4ED13A00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x0000025B4ED17920, 16 bytes long.
 Data: <`&#134;&#209;N[           > 60 86 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025B4ED18660, 992 bytes long.
 Data: < y&#209;N[    :&#209;N[   > 20 79 D1 4E 5B 02 00 00 00 3A D1 4E 5B 02 00 00 
{106} normal block at 0x0000025B4ED139A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x0000025B4ED0C100, 16 bytes long.
 Data: <&#160;q&#209;N[           > A0 71 D1 4E 5B 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x0000025B4ED171A0, 40 bytes long.
 Data: < &#193;&#208;N[   &#160;9&#209;N[   > 00 C1 D0 4E 5B 02 00 00 A0 39 D1 4E 5B 02 00 00 
{83} normal block at 0x0000025B4ED0C3D0, 16 bytes long.
 Data: < &#234;D&#147;&#247;           > 80 EA 44 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000025B4ED0C510, 16 bytes long.
 Data: <@&#233;D&#147;&#247;           > 40 E9 44 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000025B4ED0C920, 16 bytes long.
 Data: <&#248;WA&#147;&#247;           > F8 57 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000025B4ED0C330, 16 bytes long.
 Data: <&#216;WA&#147;&#247;           > D8 57 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000025B4ED0C8D0, 16 bytes long.
 Data: <P A&#147;&#247;           > 50 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000025B4ED0CA60, 16 bytes long.
 Data: <0 A&#147;&#247;           > 30 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000025B4ED0BFC0, 16 bytes long.
 Data: <&#224; A&#147;&#247;           > E0 02 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000025B4ED0BE30, 16 bytes long.
 Data: <  A&#147;&#247;           > 10 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025B4ED0C880, 16 bytes long.
 Data: <p A&#147;&#247;           > 70 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025B4ED0C2E0, 16 bytes long.
 Data: < &#192;?&#147;&#247;           > 18 C0 3F 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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