Task 38683057

Name test_816-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND6974_0
Workunit 31624638
Created 27 Oct 2026, 10:14:47 UTC
Sent 27 Oct 2026, 10:14:50 UTC
Report deadline 1 Nov 2026, 10:14:50 UTC
Received 27 Oct 2026, 11:11:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645443
Run time 54 min 24 sec
CPU time 39 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,172.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.29 MB
Peak swap size 3.89 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:20:51 (45720): wrapper (7.9.26016): starting
10:20:51 (45720): 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
10:20:59 (45720): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:20:59 (45720): 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
11:11:12 (45720): C:/Windows/system32/cmd.exe exited; CPU time 2385.390625
11:11:12 (45720): 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: 91713505 bytes.
Dumping objects ->
{3835268} normal block at 0x00000207A02F0790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000207A02F0480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000207A02F0AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x00000207A02F1050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000207A02F0FE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x00000207A20348E0, 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) : {3835179} normal block at 0x00000207A1FE66D0, 8 bytes long.
 Data: <  h&#160;    > 00 00 68 A0 07 02 00 00 
{3833969} normal block at 0x00000207A1FE5640, 8 bytes long.
 Data: <&#240;&#234;&#229;&#161;    > F0 EA E5 A1 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000207A02BC800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000207A02B5C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000207A02CA9F0, 16 bytes long.
 Data: <&#168;&#223;,&#160;            > A8 DF 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000207A02CACC0, 16 bytes long.
 Data: < &#223;,&#160;            > 80 DF 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000207A02C6110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000207A02CA770, 16 bytes long.
 Data: <X&#223;,&#160;            > 58 DF 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000207A02CA450, 16 bytes long.
 Data: <0&#223;,&#160;            > 30 DF 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000207A02CA310, 16 bytes long.
 Data: < &#223;,&#160;            > 08 DF 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000207A02CA2C0, 16 bytes long.
 Data: <&#224;&#222;,&#160;            > E0 DE 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207A02C8130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000207A02CA9A0, 16 bytes long.
 Data: < ",&#160;            > 08 22 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000207A02C6AD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000207A02CA220, 16 bytes long.
 Data: <&#224;!,&#160;            > E0 21 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207A02CA7C0, 16 bytes long.
 Data: <&#184;!,&#160;            > B8 21 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207A02CA4A0, 16 bytes long.
 Data: < !,&#160;            > 90 21 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000207A02C9FA0, 16 bytes long.
 Data: <h!,&#160;            > 68 21 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207A02CAA90, 16 bytes long.
 Data: <@!,&#160;            > 40 21 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000207A02CA400, 16 bytes long.
 Data: < !,&#160;            > 18 21 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000207A02C66B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000207A02CAB80, 16 bytes long.
 Data: <&#240; ,&#160;            > F0 20 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207A02C20F0, 320 bytes long.
 Data: < &#171;,&#160;    &#176;f,&#160;    > 80 AB 2C A0 07 02 00 00 B0 66 2C A0 07 02 00 00 
{280} normal block at 0x00000207A02CA950, 16 bytes long.
 Data: <&#192;&#222;,&#160;            > C0 DE 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207A02CA8B0, 16 bytes long.
 Data: < &#222;,&#160;            > 98 DE 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207A02C67D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000207A02CA540, 16 bytes long.
 Data: <p&#222;,&#160;            > 70 DE 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207A02C5FF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000207A02CA4F0, 16 bytes long.
 Data: <&#184;&#221;,&#160;            > B8 DD 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000207A02CA180, 16 bytes long.
 Data: < &#221;,&#160;            > 90 DD 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207A02CAC70, 16 bytes long.
 Data: <h&#221;,&#160;            > 68 DD 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207A02CA130, 16 bytes long.
 Data: <@&#221;,&#160;            > 40 DD 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207A02CAC20, 16 bytes long.
 Data: < &#221;,&#160;            > 18 DD 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207A02CA810, 16 bytes long.
 Data: <&#240;&#220;,&#160;            > F0 DC 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207A02CAD10, 16 bytes long.
 Data: <&#192; ,&#160;            > C0 80 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207A02C80C0, 40 bytes long.
 Data: < &#173;,&#160;    &#224;H &#162;    > 10 AD 2C A0 07 02 00 00 E0 48 03 A2 07 02 00 00 
{266} normal block at 0x00000207A02CA630, 16 bytes long.
 Data: <&#208;&#220;,&#160;            > D0 DC 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207A02C9EB0, 16 bytes long.
 Data: <&#168;&#220;,&#160;            > A8 DC 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207A02C5ED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000207A02CA900, 16 bytes long.
 Data: < &#220;,&#160;            > 80 DC 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207A02CDC80, 992 bytes long.
 Data: < &#169;,&#160;    &#208;^,&#160;    > 00 A9 2C A0 07 02 00 00 D0 5E 2C A0 07 02 00 00 
{98} normal block at 0x00000207A02C6230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000207A02CA1D0, 16 bytes long.
 Data: <&#240;&#130;,&#160;            > F0 82 2C A0 07 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000207A02C82F0, 40 bytes long.
 Data: <&#208;&#161;,&#160;    0b,&#160;    > D0 A1 2C A0 07 02 00 00 30 62 2C A0 07 02 00 00 
{75} normal block at 0x00000207A02CAD60, 16 bytes long.
 Data: < &#234;&#188;"&#246;           > 80 EA BC 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000207A02BD220, 16 bytes long.
 Data: <@&#233;&#188;"&#246;           > 40 E9 BC 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000207A02BD180, 16 bytes long.
 Data: <&#248;W&#185;"&#246;           > F8 57 B9 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000207A02BD270, 16 bytes long.
 Data: <&#216;W&#185;"&#246;           > D8 57 B9 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000207A02BDBD0, 16 bytes long.
 Data: <P &#185;"&#246;           > 50 04 B9 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000207A02BD130, 16 bytes long.
 Data: <0 &#185;"&#246;           > 30 04 B9 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000207A02BDAE0, 16 bytes long.
 Data: <&#224; &#185;"&#246;           > E0 02 B9 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207A02BDA90, 16 bytes long.
 Data: <  &#185;"&#246;           > 10 04 B9 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207A02BDA40, 16 bytes long.
 Data: <p &#185;"&#246;           > 70 04 B9 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207A02BD9A0, 16 bytes long.
 Data: < &#192;&#183;"&#246;           > 18 C0 B7 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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