Task 38624678

Name PTP1B_A08_A02_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND4995_0
Workunit 31575025
Created 23 Apr 2026, 8:25:35 UTC
Sent 23 Apr 2026, 8:25:41 UTC
Report deadline 28 Apr 2026, 8:25:41 UTC
Received 23 Apr 2026, 16:36:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 5 min 1 sec
CPU time 2 hours 5 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 554.89 MB
Peak swap size 9.86 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
16:34:05 (2700): wrapper (7.9.26016): starting
16:34:05 (2700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
16:34:06 (2700): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:34:06 (2700): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
18:35:34 (2700): C:/Windows/system32/cmd.exe exited; CPU time 7501.859375
18:35:34 (2700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 149059803 bytes.
Dumping objects ->
{3835638} normal block at 0x000002B8FF77D0B0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000002B8FF77D200, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x000002B8FED64F40, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x000002B8FED65410, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x000002B8FED65100, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x000002B8FF7C80A0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x000002B8FF7D9D80, 195 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) : {3835549} normal block at 0x000002B8FED5D950, 8 bytes long.
 Data: <  &#211;&#254;&#184;   > 00 00 D3 FE B8 02 00 00 
{3834728} normal block at 0x000002B8FF7D9F80, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002B8FED5D630, 8 bytes long.
 Data: <`B&#130;&#255;&#184;   > 60 42 82 FF B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002B8FED51140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B8FED521D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002B8FED66660, 16 bytes long.
 Data: <xl&#214;&#254;&#184;           > 78 6C D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B8FED65DA0, 16 bytes long.
 Data: <Pl&#214;&#254;&#184;           > 50 6C D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B8FED5FEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002B8FED65EE0, 16 bytes long.
 Data: <(l&#214;&#254;&#184;           > 28 6C D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B8FED667A0, 16 bytes long.
 Data: < l&#214;&#254;&#184;           > 00 6C D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B8FED660C0, 16 bytes long.
 Data: <&#216;k&#214;&#254;&#184;           > D8 6B D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B8FED66610, 16 bytes long.
 Data: <&#176;k&#214;&#254;&#184;           > B0 6B D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B8FED64DF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002B8FED666B0, 16 bytes long.
 Data: <&#232;&#244;&#212;&#254;&#184;           > E8 F4 D4 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B8FED600C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002B8FED66480, 16 bytes long.
 Data: <&#192;&#244;&#212;&#254;&#184;           > C0 F4 D4 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B8FED65CB0, 16 bytes long.
 Data: < &#244;&#212;&#254;&#184;           > 98 F4 D4 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B8FED66430, 16 bytes long.
 Data: <p&#244;&#212;&#254;&#184;           > 70 F4 D4 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B8FED663E0, 16 bytes long.
 Data: <H&#244;&#212;&#254;&#184;           > 48 F4 D4 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B8FED66340, 16 bytes long.
 Data: < &#244;&#212;&#254;&#184;           > 20 F4 D4 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B8FED668E0, 16 bytes long.
 Data: <&#248;&#243;&#212;&#254;&#184;           > F8 F3 D4 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B8FED5FD60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002B8FED665C0, 16 bytes long.
 Data: <&#208;&#243;&#212;&#254;&#184;           > D0 F3 D4 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B8FED4F3D0, 320 bytes long.
 Data: <&#192;e&#214;&#254;&#184;   `&#253;&#213;&#254;&#184;   > C0 65 D6 FE B8 02 00 00 60 FD D5 FE B8 02 00 00 
{272} normal block at 0x000002B8FED66200, 16 bytes long.
 Data: < k&#214;&#254;&#184;           > 90 6B D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B8FED66890, 16 bytes long.
 Data: <hk&#214;&#254;&#184;           > 68 6B D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B8FED5FCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002B8FED66570, 16 bytes long.
 Data: <@k&#214;&#254;&#184;           > 40 6B D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B8FED5F880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002B8FED661B0, 16 bytes long.
 Data: < j&#214;&#254;&#184;           > 88 6A D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B8FED662F0, 16 bytes long.
 Data: <`j&#214;&#254;&#184;           > 60 6A D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B8FED667F0, 16 bytes long.
 Data: <8j&#214;&#254;&#184;           > 38 6A D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B8FED65990, 16 bytes long.
 Data: < j&#214;&#254;&#184;           > 10 6A D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B8FED65AD0, 16 bytes long.
 Data: <&#232;i&#214;&#254;&#184;           > E8 69 D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B8FED65A80, 16 bytes long.
 Data: <&#192;i&#214;&#254;&#184;           > C0 69 D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B8FED66840, 16 bytes long.
 Data: <&#192;R&#214;&#254;&#184;           > C0 52 D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B8FED652C0, 40 bytes long.
 Data: <@h&#214;&#254;&#184;   &#160; |&#255;&#184;   > 40 68 D6 FE B8 02 00 00 A0 80 7C FF B8 02 00 00 
{258} normal block at 0x000002B8FED65DF0, 16 bytes long.
 Data: <&#160;i&#214;&#254;&#184;           > A0 69 D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B8FED662A0, 16 bytes long.
 Data: <xi&#214;&#254;&#184;           > 78 69 D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B8FED605A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002B8FED66020, 16 bytes long.
 Data: <Pi&#214;&#254;&#184;           > 50 69 D6 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002B8FED66950, 992 bytes long.
 Data: < `&#214;&#254;&#184;   &#160; &#214;&#254;&#184;   > 20 60 D6 FE B8 02 00 00 A0 05 D6 FE B8 02 00 00 
{90} normal block at 0x000002B8FED60120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002B8FED5D590, 16 bytes long.
 Data: <&#240;&#212;&#212;&#254;&#184;           > F0 D4 D4 FE B8 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002B8FED4D4F0, 40 bytes long.
 Data: < &#213;&#213;&#254;&#184;     &#214;&#254;&#184;   > 90 D5 D5 FE B8 02 00 00 20 01 D6 FE B8 02 00 00 
{67} normal block at 0x000002B8FED5D4A0, 16 bytes long.
 Data: < &#234;!&#229;&#246;           > 80 EA 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B8FED5D8B0, 16 bytes long.
 Data: <@&#233;!&#229;&#246;           > 40 E9 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B8FED5DE00, 16 bytes long.
 Data: <&#248;W &#229;&#246;           > F8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B8FED5DBD0, 16 bytes long.
 Data: <&#216;W &#229;&#246;           > D8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B8FED5D7C0, 16 bytes long.
 Data: <P  &#229;&#246;           > 50 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B8FED5E300, 16 bytes long.
 Data: <0  &#229;&#246;           > 30 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B8FED5E260, 16 bytes long.
 Data: <&#224;  &#229;&#246;           > E0 02 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B8FED5DFE0, 16 bytes long.
 Data: <   &#229;&#246;           > 10 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B8FED5DD60, 16 bytes long.
 Data: <p  &#229;&#246;           > 70 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B8FED5E0D0, 16 bytes long.
 Data: < &#192; &#229;&#246;           > 18 C0 1C E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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