Task 38615906

Name p38_A31_A33_r0_2-QUICO_ATM_OpenFF_p38-3-6-RND0220_0
Workunit 31568075
Created 17 Apr 2026, 17:46:36 UTC
Sent 17 Apr 2026, 18:05:56 UTC
Report deadline 22 Apr 2026, 18:05:56 UTC
Received 18 Apr 2026, 0:03:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648183
Run time 4 hours 30 min 26 sec
CPU time 4 hours 30 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,863.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.50 MB
Peak swap size 6.88 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:38:36 (26236): wrapper (7.9.26016): starting
15:38:36 (26236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
15:38:37 (26236): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:38:37 (26236): 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
20:02:52 (26236): C:/Windows/system32/cmd.exe exited; CPU time 16226.468750
20:02:52 (26236): 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: 252310983 bytes.
Dumping objects ->
{3835190} normal block at 0x000001ED58BF8EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001ED58BF95E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001ED58BF9B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x000001ED58BF8FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001ED58BF9570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x000001ED5A799870, 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) : {3835102} normal block at 0x000001ED58BCDDB0, 8 bytes long.
 Data: <  &#182;X&#237;   > 00 00 B6 58 ED 01 00 00 
{3833963} normal block at 0x000001ED58BCDB30, 8 bytes long.
 Data: < &#216;&#187;X&#237;   > 20 D8 BB 58 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001ED58BC1610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ED58BC2840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001ED58BD5B70, 16 bytes long.
 Data: <&#232;j&#189;X&#237;           > E8 6A BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ED58BD5D00, 16 bytes long.
 Data: <&#192;j&#189;X&#237;           > C0 6A BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ED58BCF890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001ED58BD6110, 16 bytes long.
 Data: < j&#189;X&#237;           > 98 6A BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ED58BD5EE0, 16 bytes long.
 Data: <pj&#189;X&#237;           > 70 6A BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ED58BD5FD0, 16 bytes long.
 Data: <Hj&#189;X&#237;           > 48 6A BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ED58BD5A80, 16 bytes long.
 Data: < j&#189;X&#237;           > 20 6A BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ED58BD0E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001ED58BD66B0, 16 bytes long.
 Data: <X &#188;X&#237;           > 58 08 BC 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ED58BCF830, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001ED58BD61B0, 16 bytes long.
 Data: <0 &#188;X&#237;           > 30 08 BC 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ED58BD6660, 16 bytes long.
 Data: <  &#188;X&#237;           > 08 08 BC 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ED58BD6480, 16 bytes long.
 Data: <&#224; &#188;X&#237;           > E0 07 BC 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ED58BD6340, 16 bytes long.
 Data: <&#184; &#188;X&#237;           > B8 07 BC 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ED58BD6700, 16 bytes long.
 Data: <  &#188;X&#237;           > 90 07 BC 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ED58BD59E0, 16 bytes long.
 Data: <h &#188;X&#237;           > 68 07 BC 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED58BD00D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001ED58BD6610, 16 bytes long.
 Data: <@ &#188;X&#237;           > 40 07 BC 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ED58BC0740, 320 bytes long.
 Data: < f&#189;X&#237;   &#208; &#189;X&#237;   > 10 66 BD 58 ED 01 00 00 D0 00 BD 58 ED 01 00 00 
{277} normal block at 0x000001ED58BD62F0, 16 bytes long.
 Data: < j&#189;X&#237;           > 00 6A BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ED58BD5990, 16 bytes long.
 Data: <&#216;i&#189;X&#237;           > D8 69 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ED58BCFA10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001ED58BD5E90, 16 bytes long.
 Data: <&#176;i&#189;X&#237;           > B0 69 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ED58BCF9B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001ED58BD5C60, 16 bytes long.
 Data: <&#248;h&#189;X&#237;           > F8 68 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ED58BD64D0, 16 bytes long.
 Data: <&#208;h&#189;X&#237;           > D0 68 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ED58BD6570, 16 bytes long.
 Data: <&#168;h&#189;X&#237;           > A8 68 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED58BD6070, 16 bytes long.
 Data: < h&#189;X&#237;           > 80 68 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ED58BD62A0, 16 bytes long.
 Data: <Xh&#189;X&#237;           > 58 68 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ED58BD5BC0, 16 bytes long.
 Data: <0h&#189;X&#237;           > 30 68 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ED58BD6160, 16 bytes long.
 Data: <  &#189;X&#237;           > 10 0E BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ED58BD0E10, 40 bytes long.
 Data: <`a&#189;X&#237;   p yZ&#237;   > 60 61 BD 58 ED 01 00 00 70 98 79 5A ED 01 00 00 
{263} normal block at 0x000001ED58BD5C10, 16 bytes long.
 Data: < h&#189;X&#237;           > 10 68 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ED58BD5850, 16 bytes long.
 Data: <&#232;g&#189;X&#237;           > E8 67 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ED58BD01F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001ED58BD5B20, 16 bytes long.
 Data: <&#192;g&#189;X&#237;           > C0 67 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ED58BD67C0, 992 bytes long.
 Data: < [&#189;X&#237;   &#240; &#189;X&#237;   > 20 5B BD 58 ED 01 00 00 F0 01 BD 58 ED 01 00 00 
{95} normal block at 0x000001ED58BCF7D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001ED58BCD5E0, 16 bytes long.
 Data: <&#176; &#189;X&#237;           > B0 10 BD 58 ED 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001ED58BD10B0, 40 bytes long.
 Data: <&#224;&#213;&#188;X&#237;   &#208;&#247;&#188;X&#237;   > E0 D5 BC 58 ED 01 00 00 D0 F7 BC 58 ED 01 00 00 
{72} normal block at 0x000001ED58BCD270, 16 bytes long.
 Data: < &#234; &#132;&#247;           > 80 EA 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ED58BCD540, 16 bytes long.
 Data: <@&#233; &#132;&#247;           > 40 E9 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ED58BCDAE0, 16 bytes long.
 Data: <&#248;W &#132;&#247;           > F8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ED58BCD450, 16 bytes long.
 Data: <&#216;W &#132;&#247;           > D8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ED58BCDA40, 16 bytes long.
 Data: <P  &#132;&#247;           > 50 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ED58BCD400, 16 bytes long.
 Data: <0  &#132;&#247;           > 30 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ED58BCD1D0, 16 bytes long.
 Data: <&#224;  &#132;&#247;           > E0 02 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ED58BCD4A0, 16 bytes long.
 Data: <   &#132;&#247;           > 10 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ED58BCD3B0, 16 bytes long.
 Data: <p  &#132;&#247;           > 70 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ED58BCDF90, 16 bytes long.
 Data: < &#192; &#132;&#247;           > 18 C0 1A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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