Task 38601636

Name p38_A23_A28_r0_4-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND4305_0
Workunit 31556161
Created 9 Apr 2026, 15:52:38 UTC
Sent 9 Apr 2026, 15:52:41 UTC
Report deadline 14 Apr 2026, 15:52:41 UTC
Received 9 Apr 2026, 23:28:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 3 hours 12 min 13 sec
CPU time 3 hours 12 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.87 MB
Peak swap size 12.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:20:30 (33060): wrapper (7.9.26016): starting
15:20:30 (33060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
15:20:31 (33060): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:20:31 (33060): 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: Exiting with failure status due to previous errors
18:28:04 (33060): C:/Windows/system32/cmd.exe exited; CPU time 11533.000000
18:28:04 (33060): 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: 216091085 bytes.
Dumping objects ->
{3835538} normal block at 0x000001F44A5B5900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x000001F44A5B57B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x000001F44A5B5EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x000001F44A5B5C80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000001F44A5B5820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x000001F44C33A1D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000001F44C34F960, 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) : {3835449} normal block at 0x000001F44A5AE440, 8 bytes long.
 Data: <  EL&#244;   > 00 00 45 4C F4 01 00 00 
{3834671} normal block at 0x000001F44C34F750, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001F44A5AE940, 8 bytes long.
 Data: <&#208;&#166;]J&#244;   > D0 A6 5D 4A F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001F44A5A1460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F44A5A2F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001F44A5B6BF0, 16 bytes long.
 Data: <&#216;t[J&#244;           > D8 74 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F44A5B68D0, 16 bytes long.
 Data: <&#176;t[J&#244;           > B0 74 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F44A5B1130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001F44A5B61F0, 16 bytes long.
 Data: < t[J&#244;           > 88 74 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F44A5B6560, 16 bytes long.
 Data: <`t[J&#244;           > 60 74 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F44A5B70A0, 16 bytes long.
 Data: <8t[J&#244;           > 38 74 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F44A5B66F0, 16 bytes long.
 Data: < t[J&#244;           > 10 74 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F44A5B59E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001F44A5B6AB0, 16 bytes long.
 Data: <&#232; [J&#244;           > E8 0F 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F44A5B10D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001F44A5B7050, 16 bytes long.
 Data: <&#192; [J&#244;           > C0 0F 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F44A5B65B0, 16 bytes long.
 Data: <  [J&#244;           > 98 0F 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F44A5B6A10, 16 bytes long.
 Data: <p [J&#244;           > 70 0F 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F44A5B6740, 16 bytes long.
 Data: <H [J&#244;           > 48 0F 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F44A5B6FB0, 16 bytes long.
 Data: <  [J&#244;           > 20 0F 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F44A5B6D30, 16 bytes long.
 Data: <&#248; [J&#244;           > F8 0E 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F44A5B12B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001F44A5B6830, 16 bytes long.
 Data: <&#208; [J&#244;           > D0 0E 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F44A5B0ED0, 320 bytes long.
 Data: <0h[J&#244;   &#176; [J&#244;   > 30 68 5B 4A F4 01 00 00 B0 12 5B 4A F4 01 00 00 
{267} normal block at 0x000001F44A5B64C0, 16 bytes long.
 Data: <&#240;s[J&#244;           > F0 73 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F44A5B6470, 16 bytes long.
 Data: <&#200;s[J&#244;           > C8 73 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F44A5B1790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001F44A5B69C0, 16 bytes long.
 Data: <&#160;s[J&#244;           > A0 73 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F44A5B1A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001F44A5B7000, 16 bytes long.
 Data: <&#232;r[J&#244;           > E8 72 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F44A5B6970, 16 bytes long.
 Data: <&#192;r[J&#244;           > C0 72 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F44A5B7140, 16 bytes long.
 Data: < r[J&#244;           > 98 72 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F44A5B6920, 16 bytes long.
 Data: <pr[J&#244;           > 70 72 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F44A5B6650, 16 bytes long.
 Data: <Hr[J&#244;           > 48 72 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F44A5B6A60, 16 bytes long.
 Data: < r[J&#244;           > 20 72 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F44A5B66A0, 16 bytes long.
 Data: <&#208;][J&#244;           > D0 5D 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F44A5B5DD0, 40 bytes long.
 Data: <&#160;f[J&#244;   &#208;&#161;3L&#244;   > A0 66 5B 4A F4 01 00 00 D0 A1 33 4C F4 01 00 00 
{253} normal block at 0x000001F44A5B67E0, 16 bytes long.
 Data: < r[J&#244;           > 00 72 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F44A5B6510, 16 bytes long.
 Data: <&#216;q[J&#244;           > D8 71 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F44A5B1670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001F44A5B6290, 16 bytes long.
 Data: <&#176;q[J&#244;           > B0 71 5B 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F44A5B71B0, 992 bytes long.
 Data: < b[J&#244;   p [J&#244;   > 90 62 5B 4A F4 01 00 00 70 16 5B 4A F4 01 00 00 
{85} normal block at 0x000001F44A5B1970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001F44A5AE8A0, 16 bytes long.
 Data: <p&#199;YJ&#244;           > 70 C7 59 4A F4 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F44A59C770, 40 bytes long.
 Data: <&#160;&#232;ZJ&#244;   p [J&#244;   > A0 E8 5A 4A F4 01 00 00 70 19 5B 4A F4 01 00 00 
{62} normal block at 0x000001F44A5AE0D0, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F44A5ADCC0, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F44A5ADC70, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F44A5AE1C0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F44A5AE580, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F44A5AE850, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F44A5AE490, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F44A5ADB80, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F44A5AE210, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F44A5AEA30, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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