Task 38689292

Name test_861-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND0987_0
Workunit 31630561
Created 28 Oct 2026, 19:54:10 UTC
Sent 28 Oct 2026, 19:54:15 UTC
Report deadline 2 Nov 2026, 19:54:15 UTC
Received 28 Oct 2026, 21:52:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 1 hours 7 min 41 sec
CPU time 1 hours 4 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,503.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.59 MB
Peak swap size 12.78 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:35:54 (23932): wrapper (7.9.26016): starting
05:35:54 (23932): 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
05:35:56 (23932): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:35:56 (23932): 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\34\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\34\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
06:42:42 (23932): C:/Windows/system32/cmd.exe exited; CPU time 3876.859375
06:42:42 (23932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 67738281 bytes.
Dumping objects ->
{3835600} normal block at 0x000001FD64E0A510, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x000001FD64E09B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835578} normal block at 0x000001FD64E09C50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835567} normal block at 0x000001FD64E09DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001FD64E09A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835525} normal block at 0x000001FD66F38FB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000001FD66F4F240, 104 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) : {3835511} normal block at 0x000001FD64DDE1F0, 8 bytes long.
 Data: <  *e    > 00 00 2A 65 FD 01 00 00 
{3834797} normal block at 0x000001FD66F4F920, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834105} normal block at 0x000001FD64DDE010, 8 bytes long.
 Data: <   d    > 90 E5 EB 64 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001FD64DE31D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001FD64DD7490, 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 0x000001FD64DE6E90, 16 bytes long.
 Data: <xw&#222;d            > 78 77 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001FD64DE7250, 16 bytes long.
 Data: <Pw&#222;d            > 50 77 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001FD64DE0310, 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 0x000001FD64DE68F0, 16 bytes long.
 Data: <(w&#222;d            > 28 77 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001FD64DE6490, 16 bytes long.
 Data: < w&#222;d            > 00 77 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001FD64DE68A0, 16 bytes long.
 Data: <&#216;v&#222;d            > D8 76 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001FD64DE6CB0, 16 bytes long.
 Data: <&#176;v&#222;d            > B0 76 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FD64DE17B0, 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 0x000001FD64DE72A0, 16 bytes long.
 Data: <8 &#222;d            > 38 01 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FD64DE0730, 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 0x000001FD64DE6850, 16 bytes long.
 Data: <  &#222;d            > 10 01 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FD64DE6E40, 16 bytes long.
 Data: <  &#222;d            > E8 00 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FD64DE6800, 16 bytes long.
 Data: <&#192; &#222;d            > C0 00 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FD64DE6A80, 16 bytes long.
 Data: <  &#222;d            > 98 00 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD64DE67B0, 16 bytes long.
 Data: <p &#222;d            > 70 00 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD64DE6710, 16 bytes long.
 Data: <H &#222;d            > 48 00 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FD64DE02B0, 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 0x000001FD64DE66C0, 16 bytes long.
 Data: <  &#222;d            > 20 00 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FD64DE0020, 320 bytes long.
 Data: <&#192;f&#222;d    &#176; &#222;d    > C0 66 DE 64 FD 01 00 00 B0 02 DE 64 FD 01 00 00 
{288} normal block at 0x000001FD64DE6F30, 16 bytes long.
 Data: < v&#222;d            > 90 76 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD64DE6DF0, 16 bytes long.
 Data: <hv&#222;d            > 68 76 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FD64DE0A90, 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 0x000001FD64DE6760, 16 bytes long.
 Data: <@v&#222;d            > 40 76 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD64DE0910, 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 0x000001FD64DE6C60, 16 bytes long.
 Data: < u&#222;d            > 88 75 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD64DE7340, 16 bytes long.
 Data: <`u&#222;d            > 60 75 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD64DE6D00, 16 bytes long.
 Data: <8u&#222;d            > 38 75 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD64DE6670, 16 bytes long.
 Data: < u&#222;d            > 10 75 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD64DE6BC0, 16 bytes long.
 Data: < t&#222;d            > E8 74 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD64DE6620, 16 bytes long.
 Data: <&#192;t&#222;d            > C0 74 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FD64DE7390, 16 bytes long.
 Data: <p &#222;d            > 70 12 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FD64DE1270, 40 bytes long.
 Data: < s&#222;d    &#176;  f    > 90 73 DE 64 FD 01 00 00 B0 8F F3 66 FD 01 00 00 
{274} normal block at 0x000001FD64DE6DA0, 16 bytes long.
 Data: < t&#222;d            > A0 74 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD64DE6A30, 16 bytes long.
 Data: <xt&#222;d            > 78 74 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD64DE0C10, 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 0x000001FD64DE6B20, 16 bytes long.
 Data: <Pt&#222;d            > 50 74 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD64DE7450, 992 bytes long.
 Data: < k&#222;d      &#222;d    > 20 6B DE 64 FD 01 00 00 10 0C DE 64 FD 01 00 00 
{106} normal block at 0x000001FD64DE0D90, 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 0x000001FD64DDE8D0, 16 bytes long.
 Data: <  &#222;d            > 80 15 DE 64 FD 01 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001FD64DE1580, 40 bytes long.
 Data: <&#208; &#221;d      &#222;d    > D0 E8 DD 64 FD 01 00 00 90 0D DE 64 FD 01 00 00 
{81} normal block at 0x000001FD64DDE880, 16 bytes long.
 Data: <  -&#202;            > 80 EA 2D CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001FD64DDE330, 16 bytes long.
 Data: <@ -&#202;            > 40 E9 2D CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001FD64DDE510, 16 bytes long.
 Data: < W*&#202;            > F8 57 2A CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001FD64DDE2E0, 16 bytes long.
 Data: <&#216;W*&#202;            > D8 57 2A CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001FD64DDE3D0, 16 bytes long.
 Data: <P *&#202;            > 50 04 2A CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FD64DDE470, 16 bytes long.
 Data: <0 *&#202;            > 30 04 2A CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FD64DDE6A0, 16 bytes long.
 Data: <  *&#202;            > E0 02 2A CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FD64DDEB50, 16 bytes long.
 Data: <  *&#202;            > 10 04 2A CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FD64DDE0B0, 16 bytes long.
 Data: <p *&#202;            > 70 04 2A CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FD64DDE830, 16 bytes long.
 Data: < &#192;(&#202;            > 18 C0 28 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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