Task 38603749

Name p38_A27_A09_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND9654_2
Workunit 31557709
Created 11 Apr 2026, 2:15:42 UTC
Sent 11 Apr 2026, 2:15:44 UTC
Report deadline 16 Apr 2026, 2:15:44 UTC
Received 11 Apr 2026, 13:38:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 551802
Run time 11 hours 22 min 16 sec
CPU time 11 hours 37 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.64 MB
Peak swap size 14.42 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:20:26 (11328): wrapper (7.9.26016): starting
19:20:26 (11328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
19:20:33 (11328): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:20:33 (11328): 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\7\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\7\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: Exiting with failure status due to previous errors
06:33:42 (11328): C:/Windows/system32/cmd.exe exited; CPU time 41845.125000
06:33:42 (11328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 629361909 bytes.
Dumping objects ->
{3835251} normal block at 0x0000018BB33E7560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000018BB33E7100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000018BB33E6D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000018BB33E6CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000018BB33E6D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000018BB341D1E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000018BB341AA90, 102 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) : {3835162} normal block at 0x0000018BB33B7930, 8 bytes long.
 Data: <  9&#179;&#139;   > 00 00 39 B3 8B 01 00 00 
{3834552} normal block at 0x0000018BB341A9E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000018BB33B7CA0, 8 bytes long.
 Data: < &#149;A&#179;&#139;   > 80 95 41 B3 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018BB33C0F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018BB33AB690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000018BB33C2AD0, 16 bytes long.
 Data: < E<&#179;&#139;           > 98 45 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018BB33C2A80, 16 bytes long.
 Data: <pE<&#179;&#139;           > 70 45 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018BB33BCB00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000018BB33C25D0, 16 bytes long.
 Data: <HE<&#179;&#139;           > 48 45 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018BB33C2350, 16 bytes long.
 Data: < E<&#179;&#139;           > 20 45 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018BB33C2300, 16 bytes long.
 Data: <&#248;D<&#179;&#139;           > F8 44 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018BB33C1F40, 16 bytes long.
 Data: <&#208;D<&#179;&#139;           > D0 44 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018BB33BDEC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000018BB33C2A30, 16 bytes long.
 Data: <Xc:&#179;&#139;           > 58 63 3A B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018BB33BC4A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000018BB33C2BC0, 16 bytes long.
 Data: <0c:&#179;&#139;           > 30 63 3A B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018BB33C1EA0, 16 bytes long.
 Data: < c:&#179;&#139;           > 08 63 3A B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018BB33C23A0, 16 bytes long.
 Data: <&#224;b:&#179;&#139;           > E0 62 3A B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018BB33C29E0, 16 bytes long.
 Data: <&#184;b:&#179;&#139;           > B8 62 3A B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018BB33C2580, 16 bytes long.
 Data: < b:&#179;&#139;           > 90 62 3A B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018BB33C22B0, 16 bytes long.
 Data: <hb:&#179;&#139;           > 68 62 3A B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018BB33BC980, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x0000018BB33C2990, 16 bytes long.
 Data: <@b:&#179;&#139;           > 40 62 3A B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018BB33A6240, 320 bytes long.
 Data: < )<&#179;&#139;    &#201;;&#179;&#139;   > 90 29 3C B3 8B 01 00 00 80 C9 3B B3 8B 01 00 00 
{275} normal block at 0x0000018BB33C2170, 16 bytes long.
 Data: <&#176;D<&#179;&#139;           > B0 44 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018BB33C2210, 16 bytes long.
 Data: < D<&#179;&#139;           > 88 44 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018BB33BC140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000018BB33C2940, 16 bytes long.
 Data: <`D<&#179;&#139;           > 60 44 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018BB33BC440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000018BB33C2490, 16 bytes long.
 Data: <&#168;C<&#179;&#139;           > A8 43 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018BB33C2260, 16 bytes long.
 Data: < C<&#179;&#139;           > 80 43 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018BB33C1EF0, 16 bytes long.
 Data: <XC<&#179;&#139;           > 58 43 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018BB33C28A0, 16 bytes long.
 Data: <0C<&#179;&#139;           > 30 43 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018BB33C2120, 16 bytes long.
 Data: < C<&#179;&#139;           > 08 43 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018BB33C27B0, 16 bytes long.
 Data: <&#224;B<&#179;&#139;           > E0 42 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018BB33C2710, 16 bytes long.
 Data: <&#224;&#221;;&#179;&#139;           > E0 DD 3B B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018BB33BDDE0, 40 bytes long.
 Data: < '<&#179;&#139;   &#224;&#209;A&#179;&#139;   > 10 27 3C B3 8B 01 00 00 E0 D1 41 B3 8B 01 00 00 
{261} normal block at 0x0000018BB33C2440, 16 bytes long.
 Data: <&#192;B<&#179;&#139;           > C0 42 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018BB33C20D0, 16 bytes long.
 Data: < B<&#179;&#139;           > 98 42 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018BB33BC5C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000018BB33C2530, 16 bytes long.
 Data: <pB<&#179;&#139;           > 70 42 3C B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018BB33C4270, 992 bytes long.
 Data: <0%<&#179;&#139;   &#192;&#197;;&#179;&#139;   > 30 25 3C B3 8B 01 00 00 C0 C5 3B B3 8B 01 00 00 
{93} normal block at 0x0000018BB33BC740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000018BB33B77F0, 16 bytes long.
 Data: < &#221;;&#179;&#139;           > 00 DD 3B B3 8B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018BB33BDD00, 40 bytes long.
 Data: <&#240;w;&#179;&#139;   @&#199;;&#179;&#139;   > F0 77 3B B3 8B 01 00 00 40 C7 3B B3 8B 01 00 00 
{70} normal block at 0x0000018BB33B79D0, 16 bytes long.
 Data: < &#234; &#236;&#246;           > 80 EA 81 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018BB33B7750, 16 bytes long.
 Data: <@&#233; &#236;&#246;           > 40 E9 81 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018BB33B7DE0, 16 bytes long.
 Data: <&#248;W~&#236;&#246;           > F8 57 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018BB33B7E80, 16 bytes long.
 Data: <&#216;W~&#236;&#246;           > D8 57 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018BB33B7B10, 16 bytes long.
 Data: <P ~&#236;&#246;           > 50 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018BB33B72F0, 16 bytes long.
 Data: <0 ~&#236;&#246;           > 30 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018BB33B7700, 16 bytes long.
 Data: <&#224; ~&#236;&#246;           > E0 02 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018BB33B72A0, 16 bytes long.
 Data: <  ~&#236;&#246;           > 10 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018BB33B7110, 16 bytes long.
 Data: <p ~&#236;&#246;           > 70 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018BB33B7C00, 16 bytes long.
 Data: < &#192;|&#236;&#246;           > 18 C0 7C EC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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